Molecule SMILES: CC1C2C(CC12C)C#C
Rotational constants A, B, C (GHz): 2.65568, 1.21549, 0.99233
Dipole moment mu (Debye): 0.9601
Isotropic polarizability alpha (Bohr^3): 89.81
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0535
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1295.3247
Zero-point vibrational energy (Hartree): 0.180797
Internal energy at 0 K (Hartree): -349.901076
Internal energy at 298.15 K (Hartree): -349.891643
Enthalpy at 298.15 K (Hartree): -349.890699
Free energy at 298.15 K (Hartree): -349.934779
Heat capacity at 298.15 K (cal/mol K): 36.429
Atomization energy at 0 K (kcal/mol): -2056.254121668
Atomization energy at 298.15 K (kcal/mol): -2069.0000844761
Atomization enthalpy at 298.15 K (kcal/mol): -2080.854984504
Atomization free energy at 298.15 K (kcal/mol): -1915.0332212181