Molecule SMILES: CC1OC(=N)C=C1C#C
Rotational constants A, B, C (GHz): 3.1156, 1.25765, 0.9392
Dipole moment mu (Debye): 3.3997
Isotropic polarizability alpha (Bohr^3): 86.05
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 1211.0394
Zero-point vibrational energy (Hartree): 0.123585
Internal energy at 0 K (Hartree): -400.752008
Internal energy at 298.15 K (Hartree): -400.743638
Enthalpy at 298.15 K (Hartree): -400.742694
Free energy at 298.15 K (Hartree): -400.784958
Heat capacity at 298.15 K (cal/mol K): 31.5
Atomization energy at 0 K (kcal/mol): -1678.117825777
Atomization energy at 298.15 K (kcal/mol): -1687.086811914
Atomization enthalpy at 298.15 K (kcal/mol): -1695.976731917
Atomization free energy at 298.15 K (kcal/mol): -1569.287684889