Molecule SMILES: C1CC=C(C1)C2CC2
Rotational constants A, B, C (GHz): 5.02367, 1.29328, 1.14818
Dipole moment mu (Debye): 0.3169
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1110.787
Zero-point vibrational energy (Hartree): 0.179049
Internal energy at 0 K (Hartree): -311.87602
Internal energy at 298.15 K (Hartree): -311.8684
Enthalpy at 298.15 K (Hartree): -311.867456
Free energy at 298.15 K (Hartree): -311.908195
Heat capacity at 298.15 K (cal/mol K): 29.429
Atomization energy at 0 K (kcal/mol): -1944.379307112
Atomization energy at 298.15 K (kcal/mol): -1957.3737634841
Atomization enthalpy at 298.15 K (kcal/mol): -1968.636295016
Atomization free energy at 298.15 K (kcal/mol): -1811.326691315