Molecule SMILES: CCC1CC2CC1C=C2
Rotational constants A, B, C (GHz): 3.14288, 1.25436, 1.19126
Dipole moment mu (Debye): 0.1611
Isotropic polarizability alpha (Bohr^3): 88.85
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1197.7217
Zero-point vibrational energy (Hartree): 0.209013
Internal energy at 0 K (Hartree): -351.172658
Internal energy at 298.15 K (Hartree): -351.164686
Enthalpy at 298.15 K (Hartree): -351.163742
Free energy at 298.15 K (Hartree): -351.204891
Heat capacity at 298.15 K (cal/mol K): 32.828
Atomization energy at 0 K (kcal/mol): -2226.3316509921
Atomization energy at 298.15 K (kcal/mol): -2241.7715099371
Atomization enthalpy at 298.15 K (kcal/mol): -2254.812401975
Atomization free energy at 298.15 K (kcal/mol): -2070.81735054