Molecule SMILES: OC(CN1CC1)C#C
Rotational constants A, B, C (GHz): 5.23384, 1.11284, 0.97457
Dipole moment mu (Debye): 2.0891
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1182.659
Zero-point vibrational energy (Hartree): 0.140055
Internal energy at 0 K (Hartree): -363.783052
Internal energy at 298.15 K (Hartree): -363.774368
Enthalpy at 298.15 K (Hartree): -363.773423
Free energy at 298.15 K (Hartree): -363.816457
Heat capacity at 298.15 K (cal/mol K): 31.644
Atomization energy at 0 K (kcal/mol): -1601.103646207
Atomization energy at 298.15 K (kcal/mol): -1610.763519753
Atomization enthalpy at 298.15 K (kcal/mol): -1620.246435761
Atomization free energy at 298.15 K (kcal/mol): -1488.3151785471