Molecule SMILES: N=C(OC=O)C1CC1
Rotational constants A, B, C (GHz): 6.33647, 1.04477, 0.96738
Dipole moment mu (Debye): 4.5833
Isotropic polarizability alpha (Bohr^3): 64.61
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1176.1961
Zero-point vibrational energy (Hartree): 0.117782
Internal energy at 0 K (Hartree): -399.814379
Internal energy at 298.15 K (Hartree): -399.806344
Enthalpy at 298.15 K (Hartree): -399.8054
Free energy at 298.15 K (Hartree): -399.848304
Heat capacity at 298.15 K (cal/mol K): 27.803
Atomization energy at 0 K (kcal/mol): -1484.428387801
Atomization energy at 298.15 K (kcal/mol): -1492.717781691
Atomization enthalpy at 298.15 K (kcal/mol): -1501.015333198
Atomization free energy at 298.15 K (kcal/mol): -1385.081162921