Molecule SMILES: CC1C2CC2(C)C=C1C
Rotational constants A, B, C (GHz): 2.62759, 1.40274, 1.04973
Dipole moment mu (Debye): 0.267
Isotropic polarizability alpha (Bohr^3): 92.21
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1262.4367
Zero-point vibrational energy (Hartree): 0.2053
Internal energy at 0 K (Hartree): -351.171983
Internal energy at 298.15 K (Hartree): -351.162585
Enthalpy at 298.15 K (Hartree): -351.161641
Free energy at 298.15 K (Hartree): -351.205291
Heat capacity at 298.15 K (cal/mol K): 36.941
Atomization energy at 0 K (kcal/mol): -2225.9080824171
Atomization energy at 298.15 K (kcal/mol): -2240.4531135281
Atomization enthalpy at 298.15 K (kcal/mol): -2253.494005566
Atomization free energy at 298.15 K (kcal/mol): -2071.06835414