Molecule SMILES: CCC1CC1C#C
Rotational constants A, B, C (GHz): 4.72428, 1.683, 1.38335
Dipole moment mu (Debye): 0.8461
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 913.9467
Zero-point vibrational energy (Hartree): 0.147015
Internal energy at 0 K (Hartree): -272.543724
Internal energy at 298.15 K (Hartree): -272.53585
Enthalpy at 298.15 K (Hartree): -272.534906
Free energy at 298.15 K (Hartree): -272.575657
Heat capacity at 298.15 K (cal/mol K): 29.108
Atomization energy at 0 K (kcal/mol): -1640.05124731
Atomization energy at 298.15 K (kcal/mol): -1650.220030655
Atomization enthalpy at 298.15 K (kcal/mol): -1659.704201681
Atomization free energy at 298.15 K (kcal/mol): -1529.344854512