Molecule SMILES: CC1C2(C)CCC12CO
Rotational constants A, B, C (GHz): 1.95736, 1.3776, 1.2943
Dipole moment mu (Debye): 1.209
Isotropic polarizability alpha (Bohr^3): 86.24
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1217.0214
Zero-point vibrational energy (Hartree): 0.204663
Internal energy at 0 K (Hartree): -388.26769
Internal energy at 298.15 K (Hartree): -388.257652
Enthalpy at 298.15 K (Hartree): -388.256708
Free energy at 298.15 K (Hartree): -388.302038
Heat capacity at 298.15 K (cal/mol K): 38.038
Atomization energy at 0 K (kcal/mol): -2149.2892335171
Atomization energy at 298.15 K (kcal/mol): -2163.4320313591
Atomization enthalpy at 298.15 K (kcal/mol): -2176.472923397
Atomization free energy at 298.15 K (kcal/mol): -1994.8460909281