Molecule SMILES: O=C1C2NC1C1CC21
Rotational constants A, B, C (GHz): 3.42235, 2.50831, 2.04755
Dipole moment mu (Debye): 3.647
Isotropic polarizability alpha (Bohr^3): 63.44
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 708.7985
Zero-point vibrational energy (Hartree): 0.121148
Internal energy at 0 K (Hartree): -362.614446
Internal energy at 298.15 K (Hartree): -362.608659
Enthalpy at 298.15 K (Hartree): -362.607715
Free energy at 298.15 K (Hartree): -362.644068
Heat capacity at 298.15 K (cal/mol K): 23.805
Atomization energy at 0 K (kcal/mol): -1495.644483667
Atomization energy at 298.15 K (kcal/mol): -1505.345145298
Atomization enthalpy at 298.15 K (kcal/mol): -1513.642696805
Atomization free energy at 298.15 K (kcal/mol): -1393.853111232