Molecule SMILES: CC1C23CCC12CCC3
Rotational constants A, B, C (GHz): 2.50077, 1.55227, 1.43718
Dipole moment mu (Debye): 0.3176
Isotropic polarizability alpha (Bohr^3): 88.66
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1095.8043
Zero-point vibrational energy (Hartree): 0.208353
Internal energy at 0 K (Hartree): -351.137876
Internal energy at 298.15 K (Hartree): -351.129776
Enthalpy at 298.15 K (Hartree): -351.128832
Free energy at 298.15 K (Hartree): -351.16976
Heat capacity at 298.15 K (cal/mol K): 33.486
Atomization energy at 0 K (kcal/mol): -2204.5056329541
Atomization energy at 298.15 K (kcal/mol): -2219.8651707471
Atomization enthalpy at 298.15 K (kcal/mol): -2232.906062785
Atomization free energy at 298.15 K (kcal/mol): -2048.7723318611