Molecule SMILES: N=C(CCC#N)OC=O
Rotational constants A, B, C (GHz): 5.68142, 0.61461, 0.56423
Dipole moment mu (Debye): 3.2225
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.3048
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1805.5818
Zero-point vibrational energy (Hartree): 0.110683
Internal energy at 0 K (Hartree): -453.985887
Internal energy at 298.15 K (Hartree): -453.976575
Enthalpy at 298.15 K (Hartree): -453.975631
Free energy at 298.15 K (Hartree): -454.021612
Heat capacity at 298.15 K (cal/mol K): 31.279
Atomization energy at 0 K (kcal/mol): -1539.598979081
Atomization energy at 298.15 K (kcal/mol): -1547.0870439781
Atomization enthalpy at 298.15 K (kcal/mol): -1555.383967976
Atomization free energy at 298.15 K (kcal/mol): -1438.631525963