Molecule SMILES: CCCc1cc(c[nH]1)C
Rotational constants A, B, C (GHz): 5.04714, 0.73148, 0.67876
Dipole moment mu (Debye): 1.701
Isotropic polarizability alpha (Bohr^3): 91.74
HOMO energy (Hartree): -0.1894
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1767.1843
Zero-point vibrational energy (Hartree): 0.194362
Internal energy at 0 K (Hartree): -367.26763
Internal energy at 298.15 K (Hartree): -367.257596
Enthalpy at 298.15 K (Hartree): -367.256652
Free energy at 298.15 K (Hartree): -367.303431
Heat capacity at 298.15 K (cal/mol K): 36.622
Atomization energy at 0 K (kcal/mol): -2137.3232643961
Atomization energy at 298.15 K (kcal/mol): -2150.5800195301
Atomization enthalpy at 298.15 K (kcal/mol): -2163.027915563
Atomization free energy at 298.15 K (kcal/mol): -1990.4252900231