Molecule SMILES: CCC12CC1(N)C(=N)O2
Rotational constants A, B, C (GHz): 2.70697, 1.30268, 1.04982
Dipole moment mu (Debye): 1.8704
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1217.5694
Zero-point vibrational energy (Hartree): 0.158872
Internal energy at 0 K (Hartree): -419.184232
Internal energy at 298.15 K (Hartree): -419.175106
Enthalpy at 298.15 K (Hartree): -419.174162
Free energy at 298.15 K (Hartree): -419.218074
Heat capacity at 298.15 K (cal/mol K): 34.388
Atomization energy at 0 K (kcal/mol): -1800.0528646211
Atomization energy at 298.15 K (kcal/mol): -1811.2124846771
Atomization enthalpy at 298.15 K (kcal/mol): -1821.8813926951
Atomization free energy at 298.15 K (kcal/mol): -1671.4179121841