Molecule SMILES: CCCC1C2CCC12
Rotational constants A, B, C (GHz): 4.46807, 1.08991, 1.05614
Dipole moment mu (Debye): 0.2126
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 1259.2713
Zero-point vibrational energy (Hartree): 0.201124
Internal energy at 0 K (Hartree): -313.046206
Internal energy at 298.15 K (Hartree): -313.03774
Enthalpy at 298.15 K (Hartree): -313.036796
Free energy at 298.15 K (Hartree): -313.079629
Heat capacity at 298.15 K (cal/mol K): 32.112
Atomization energy at 0 K (kcal/mol): -2050.829933872
Atomization energy at 298.15 K (kcal/mol): -2065.070623118
Atomization enthalpy at 298.15 K (kcal/mol): -2077.51914666
Atomization free energy at 298.15 K (kcal/mol): -1905.1894875351