Molecule SMILES: CC(=NO)CCC#C
Rotational constants A, B, C (GHz): 6.28496, 0.83233, 0.77557
Dipole moment mu (Debye): 0.7158
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1428.3168
Zero-point vibrational energy (Hartree): 0.138695
Internal energy at 0 K (Hartree): -363.795555
Internal energy at 298.15 K (Hartree): -363.786012
Enthalpy at 298.15 K (Hartree): -363.785068
Free energy at 298.15 K (Hartree): -363.830534
Heat capacity at 298.15 K (cal/mol K): 33.577
Atomization energy at 0 K (kcal/mol): -1608.949391234
Atomization energy at 298.15 K (kcal/mol): -1618.0702345491
Atomization enthalpy at 298.15 K (kcal/mol): -1627.553778066
Atomization free energy at 298.15 K (kcal/mol): -1497.1486227401