Molecule SMILES: O=C1NCC11CO1
Rotational constants A, B, C (GHz): 4.48199, 2.76175, 1.95458
Dipole moment mu (Debye): 4.0641
Isotropic polarizability alpha (Bohr^3): 51.6
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 637.6288
Zero-point vibrational energy (Hartree): 0.090134
Internal energy at 0 K (Hartree): -360.500454
Internal energy at 298.15 K (Hartree): -360.494253
Enthalpy at 298.15 K (Hartree): -360.493309
Free energy at 298.15 K (Hartree): -360.530581
Heat capacity at 298.15 K (cal/mol K): 22.144
Atomization energy at 0 K (kcal/mol): -1191.628295838
Atomization energy at 298.15 K (kcal/mol): -1198.4022554931
Atomization enthalpy at 298.15 K (kcal/mol): -1204.921446494
Atomization free energy at 298.15 K (kcal/mol): -1112.395871953