Molecule SMILES: CC1C(OC=N)C1C#C
Rotational constants A, B, C (GHz): 2.15551, 1.33144, 1.03289
Dipole moment mu (Debye): 3.0426
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1234.187
Zero-point vibrational energy (Hartree): 0.144967
Internal energy at 0 K (Hartree): -401.895758
Internal energy at 298.15 K (Hartree): -401.886059
Enthalpy at 298.15 K (Hartree): -401.885114
Free energy at 298.15 K (Hartree): -401.930737
Heat capacity at 298.15 K (cal/mol K): 34.804
Atomization energy at 0 K (kcal/mol): -1767.9796246131
Atomization energy at 298.15 K (kcal/mol): -1777.891756777
Atomization enthalpy at 298.15 K (kcal/mol): -1787.967041281
Atomization free energy at 298.15 K (kcal/mol): -1647.051737714