Molecule SMILES: CN1CC1(CO)C#C
Rotational constants A, B, C (GHz): 2.58793, 1.89745, 1.37048
Dipole moment mu (Debye): 1.1934
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 960.551
Zero-point vibrational energy (Hartree): 0.13965
Internal energy at 0 K (Hartree): -363.785431
Internal energy at 298.15 K (Hartree): -363.776585
Enthalpy at 298.15 K (Hartree): -363.775641
Free energy at 298.15 K (Hartree): -363.818521
Heat capacity at 298.15 K (cal/mol K): 32.529
Atomization energy at 0 K (kcal/mol): -1602.596490118
Atomization energy at 298.15 K (kcal/mol): -1612.1547072061
Atomization enthalpy at 298.15 K (kcal/mol): -1621.638250723
Atomization free energy at 298.15 K (kcal/mol): -1489.610357123