Molecule SMILES: CC1C=C(C#C)C2CC12
Rotational constants A, B, C (GHz): 3.35364, 1.19333, 0.9783
Dipole moment mu (Debye): 0.8427
Isotropic polarizability alpha (Bohr^3): 91.46
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1247.7587
Zero-point vibrational energy (Hartree): 0.159096
Internal energy at 0 K (Hartree): -348.728381
Internal energy at 298.15 K (Hartree): -348.720005
Enthalpy at 298.15 K (Hartree): -348.719061
Free energy at 298.15 K (Hartree): -348.76101
Heat capacity at 298.15 K (cal/mol K): 33.11
Atomization energy at 0 K (kcal/mol): -1948.2290748271
Atomization energy at 298.15 K (kcal/mol): -1959.8612091601
Atomization enthalpy at 298.15 K (kcal/mol): -1970.530117178
Atomization free energy at 298.15 K (kcal/mol): -1819.7051914831