Molecule SMILES: CC1C2CC2CC1C#C
Rotational constants A, B, C (GHz): 2.19476, 1.64461, 1.30594
Dipole moment mu (Debye): 0.7497
Isotropic polarizability alpha (Bohr^3): 86.75
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1100.6599
Zero-point vibrational energy (Hartree): 0.183068
Internal energy at 0 K (Hartree): -349.926648
Internal energy at 298.15 K (Hartree): -349.918023
Enthalpy at 298.15 K (Hartree): -349.917079
Free energy at 298.15 K (Hartree): -349.95938
Heat capacity at 298.15 K (cal/mol K): 34.394
Atomization energy at 0 K (kcal/mol): -2072.300781816
Atomization energy at 298.15 K (kcal/mol): -2085.5537718961
Atomization enthalpy at 298.15 K (kcal/mol): -2097.408671924
Atomization free energy at 298.15 K (kcal/mol): -1930.4705701271