Molecule SMILES: N=C(OC=O)C1CCC1
Rotational constants A, B, C (GHz): 4.14773, 0.8629, 0.74556
Dipole moment mu (Debye): 4.3606
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1496.3118
Zero-point vibrational energy (Hartree): 0.146998
Internal energy at 0 K (Hartree): -439.104874
Internal energy at 298.15 K (Hartree): -439.095869
Enthalpy at 298.15 K (Hartree): -439.094925
Free energy at 298.15 K (Hartree): -439.140188
Heat capacity at 298.15 K (cal/mol K): 31.654
Atomization energy at 0 K (kcal/mol): -1762.525943894
Atomization energy at 298.15 K (kcal/mol): -1772.872939795
Atomization enthalpy at 298.15 K (kcal/mol): -1782.948851808
Atomization free energy at 298.15 K (kcal/mol): -1641.552248838