Molecule SMILES: CC1CC2(CC2)C1C#C
Rotational constants A, B, C (GHz): 2.02363, 1.66326, 1.11103
Dipole moment mu (Debye): 0.6136
Isotropic polarizability alpha (Bohr^3): 88.56
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0455
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1188.0104
Zero-point vibrational energy (Hartree): 0.181084
Internal energy at 0 K (Hartree): -349.901873
Internal energy at 298.15 K (Hartree): -349.892633
Enthalpy at 298.15 K (Hartree): -349.891689
Free energy at 298.15 K (Hartree): -349.935648
Heat capacity at 298.15 K (cal/mol K): 35.887
Atomization energy at 0 K (kcal/mol): -2056.7542463411
Atomization energy at 298.15 K (kcal/mol): -2069.6213183861
Atomization enthalpy at 298.15 K (kcal/mol): -2081.476218414
Atomization free energy at 298.15 K (kcal/mol): -1915.5785265391