Molecule SMILES: O=CNC12CC(C1)CC2
Rotational constants A, B, C (GHz): 3.39701, 1.25812, 1.15951
Dipole moment mu (Debye): 3.4968
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1135.1238
Zero-point vibrational energy (Hartree): 0.173366
Internal energy at 0 K (Hartree): -403.170497
Internal energy at 298.15 K (Hartree): -403.162532
Enthalpy at 298.15 K (Hartree): -403.161588
Free energy at 298.15 K (Hartree): -403.203502
Heat capacity at 298.15 K (cal/mol K): 31.199
Atomization energy at 0 K (kcal/mol): -1940.03819985
Atomization energy at 298.15 K (kcal/mol): -1952.8155381081
Atomization enthalpy at 298.15 K (kcal/mol): -1964.077442131
Atomization free energy at 298.15 K (kcal/mol): -1804.500648413