Molecule SMILES: CC1N2CC(=NO)C12C
Rotational constants A, B, C (GHz): 2.42217, 1.3403, 1.10261
Dipole moment mu (Debye): 1.1556
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1194.4017
Zero-point vibrational energy (Hartree): 0.15732
Internal energy at 0 K (Hartree): -419.126356
Internal energy at 298.15 K (Hartree): -419.117001
Enthalpy at 298.15 K (Hartree): -419.116057
Free energy at 298.15 K (Hartree): -419.160202
Heat capacity at 298.15 K (cal/mol K): 34.902
Atomization energy at 0 K (kcal/mol): -1763.735153737
Atomization energy at 298.15 K (kcal/mol): -1774.7510742321
Atomization enthalpy at 298.15 K (kcal/mol): -1785.41998225
Atomization free energy at 298.15 K (kcal/mol): -1635.1027113361