Molecule SMILES: CC1C=C(C)CC2CC12
Rotational constants A, B, C (GHz): 2.3263, 1.51418, 1.04669
Dipole moment mu (Debye): 0.3473
Isotropic polarizability alpha (Bohr^3): 92.01
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1254.8813
Zero-point vibrational energy (Hartree): 0.206956
Internal energy at 0 K (Hartree): -351.173273
Internal energy at 298.15 K (Hartree): -351.16439
Enthalpy at 298.15 K (Hartree): -351.163446
Free energy at 298.15 K (Hartree): -351.206359
Heat capacity at 298.15 K (cal/mol K): 35.317
Atomization energy at 0 K (kcal/mol): -2226.717569027
Atomization energy at 298.15 K (kcal/mol): -2241.5857672731
Atomization enthalpy at 298.15 K (kcal/mol): -2254.626659311
Atomization free energy at 298.15 K (kcal/mol): -2071.7385337521