Molecule SMILES: CCC12CC3CC1CC23
Rotational constants A, B, C (GHz): 2.86779, 1.46925, 1.32898
Dipole moment mu (Debye): 0.1655
Isotropic polarizability alpha (Bohr^3): 88.6
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3481
Electronic spatial extent r2 (Bohr^2): 1114.7956
Zero-point vibrational energy (Hartree): 0.208383
Internal energy at 0 K (Hartree): -351.13394
Internal energy at 298.15 K (Hartree): -351.126124
Enthalpy at 298.15 K (Hartree): -351.12518
Free energy at 298.15 K (Hartree): -351.166034
Heat capacity at 298.15 K (cal/mol K): 32.429
Atomization energy at 0 K (kcal/mol): -2202.03575753
Atomization energy at 298.15 K (kcal/mol): -2217.5735078791
Atomization enthalpy at 298.15 K (kcal/mol): -2230.614399917
Atomization free energy at 298.15 K (kcal/mol): -2046.4342333271