Molecule SMILES: OC1CCNC1=O
Rotational constants A, B, C (GHz): 3.80515, 3.0647, 1.79907
Dipole moment mu (Debye): 3.7646
Isotropic polarizability alpha (Bohr^3): 53.56
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 677.2732
Zero-point vibrational energy (Hartree): 0.115455
Internal energy at 0 K (Hartree): -361.758032
Internal energy at 298.15 K (Hartree): -361.751625
Enthalpy at 298.15 K (Hartree): -361.75068
Free energy at 298.15 K (Hartree): -361.788262
Heat capacity at 298.15 K (cal/mol K): 23.825
Atomization energy at 0 K (kcal/mol): -1352.9181891261
Atomization energy at 298.15 K (kcal/mol): -1361.339987415
Atomization enthalpy at 298.15 K (kcal/mol): -1369.044542917
Atomization free energy at 298.15 K (kcal/mol): -1260.379436896