Molecule SMILES: N=C(C=O)N1CC1
Rotational constants A, B, C (GHz): 4.1392, 2.59897, 1.67523
Dipole moment mu (Debye): 2.9603
Isotropic polarizability alpha (Bohr^3): 57.39
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0675
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 711.3365
Zero-point vibrational energy (Hartree): 0.101465
Internal energy at 0 K (Hartree): -340.611683
Internal energy at 298.15 K (Hartree): -340.604921
Enthalpy at 298.15 K (Hartree): -340.603977
Free energy at 298.15 K (Hartree): -340.642625
Heat capacity at 298.15 K (cal/mol K): 23.609
Atomization energy at 0 K (kcal/mol): -1249.154555904
Atomization energy at 298.15 K (kcal/mol): -1256.465035754
Atomization enthalpy at 298.15 K (kcal/mol): -1263.57722276
Atomization free energy at 298.15 K (kcal/mol): -1163.695987721