Molecule SMILES: ON=C1CNC1C1CC1
Rotational constants A, B, C (GHz): 2.93951, 1.06955, 0.82066
Dipole moment mu (Debye): 1.017
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1396.6971
Zero-point vibrational energy (Hartree): 0.158911
Internal energy at 0 K (Hartree): -419.120348
Internal energy at 298.15 K (Hartree): -419.111441
Enthalpy at 298.15 K (Hartree): -419.110497
Free energy at 298.15 K (Hartree): -419.154538
Heat capacity at 298.15 K (cal/mol K): 33.226
Atomization energy at 0 K (kcal/mol): -1759.965079665
Atomization energy at 298.15 K (kcal/mol): -1771.262124192
Atomization enthalpy at 298.15 K (kcal/mol): -1781.93103221
Atomization free energy at 298.15 K (kcal/mol): -1631.54850036