Molecule SMILES: CCC12CC1(O)C(=N)N2
Rotational constants A, B, C (GHz): 2.80863, 1.25431, 1.03258
Dipole moment mu (Debye): 3.0124
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1226.9478
Zero-point vibrational energy (Hartree): 0.158183
Internal energy at 0 K (Hartree): -419.170734
Internal energy at 298.15 K (Hartree): -419.161502
Enthalpy at 298.15 K (Hartree): -419.160558
Free energy at 298.15 K (Hartree): -419.204715
Heat capacity at 298.15 K (cal/mol K): 34.753
Atomization energy at 0 K (kcal/mol): -1791.5827481391
Atomization energy at 298.15 K (kcal/mol): -1802.675852241
Atomization enthalpy at 298.15 K (kcal/mol): -1813.344760259
Atomization free energy at 298.15 K (kcal/mol): -1663.0350194531