Molecule SMILES: N=C(OC=O)C1CCO1
Rotational constants A, B, C (GHz): 4.55362, 0.87527, 0.77898
Dipole moment mu (Debye): 3.7028
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1413.1172
Zero-point vibrational energy (Hartree): 0.123313
Internal energy at 0 K (Hartree): -475.027384
Internal energy at 298.15 K (Hartree): -475.018614
Enthalpy at 298.15 K (Hartree): -475.01767
Free energy at 298.15 K (Hartree): -475.062534
Heat capacity at 298.15 K (cal/mol K): 29.823
Atomization energy at 0 K (kcal/mol): -1577.567038635
Atomization energy at 298.15 K (kcal/mol): -1586.283766154
Atomization enthalpy at 298.15 K (kcal/mol): -1595.173686157
Atomization free energy at 298.15 K (kcal/mol): -1469.605370203