Molecule SMILES: CC1OC(C#C)C1=NO
Rotational constants A, B, C (GHz): 1.82713, 1.62945, 1.04463
Dipole moment mu (Debye): 1.3606
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1178.5418
Zero-point vibrational energy (Hartree): 0.120798
Internal energy at 0 K (Hartree): -437.781682
Internal energy at 298.15 K (Hartree): -437.772419
Enthalpy at 298.15 K (Hartree): -437.771475
Free energy at 298.15 K (Hartree): -437.816036
Heat capacity at 298.15 K (cal/mol K): 33.558
Atomization energy at 0 K (kcal/mol): -1560.0626750801
Atomization energy at 298.15 K (kcal/mol): -1568.4706681711
Atomization enthalpy at 298.15 K (kcal/mol): -1577.360588174
Atomization free energy at 298.15 K (kcal/mol): -1451.857533156