Molecule SMILES: CC1CCCC(C)C1
Rotational constants A, B, C (GHz): 2.91816, 1.58752, 1.11245
Dipole moment mu (Debye): 0.1281
Isotropic polarizability alpha (Bohr^3): 85.3
HOMO energy (Hartree): -0.2864
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3715
Electronic spatial extent r2 (Bohr^2): 1173.3268
Zero-point vibrational energy (Hartree): 0.225305
Internal energy at 0 K (Hartree): -314.310943
Internal energy at 298.15 K (Hartree): -314.302314
Enthalpy at 298.15 K (Hartree): -314.30137
Free energy at 298.15 K (Hartree): -314.343317
Heat capacity at 298.15 K (cal/mol K): 34.296
Atomization energy at 0 K (kcal/mol): -2216.612164091
Atomization energy at 298.15 K (kcal/mol): -2232.5276748581
Atomization enthalpy at 298.15 K (kcal/mol): -2246.16219041
Atomization free energy at 298.15 K (kcal/mol): -2056.9424990411