Molecule SMILES: CC#CC1CC1OC=N
Rotational constants A, B, C (GHz): 1.85592, 1.25539, 0.80683
Dipole moment mu (Debye): 3.1396
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1441.4676
Zero-point vibrational energy (Hartree): 0.145318
Internal energy at 0 K (Hartree): -401.904198
Internal energy at 298.15 K (Hartree): -401.894197
Enthalpy at 298.15 K (Hartree): -401.893253
Free energy at 298.15 K (Hartree): -401.941372
Heat capacity at 298.15 K (cal/mol K): 34.298
Atomization energy at 0 K (kcal/mol): -1773.2758005731
Atomization energy at 298.15 K (kcal/mol): -1782.9984250191
Atomization enthalpy at 298.15 K (kcal/mol): -1793.074337032
Atomization free energy at 298.15 K (kcal/mol): -1653.7252959291