Molecule SMILES: OC1CC2C1N2CC#C
Rotational constants A, B, C (GHz): 4.61484, 0.91646, 0.89808
Dipole moment mu (Debye): 0.9786
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0417
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1329.0133
Zero-point vibrational energy (Hartree): 0.145926
Internal energy at 0 K (Hartree): -401.848381
Internal energy at 298.15 K (Hartree): -401.839665
Enthalpy at 298.15 K (Hartree): -401.838721
Free energy at 298.15 K (Hartree): -401.882292
Heat capacity at 298.15 K (cal/mol K): 33.116
Atomization energy at 0 K (kcal/mol): -1738.2501307201
Atomization energy at 298.15 K (kcal/mol): -1748.7791042311
Atomization enthalpy at 298.15 K (kcal/mol): -1758.855016244
Atomization free energy at 298.15 K (kcal/mol): -1616.6520642091