Molecule SMILES: CC1C2CCC1C2(C)O
Rotational constants A, B, C (GHz): 2.60881, 1.57358, 1.2681
Dipole moment mu (Debye): 1.3872
Isotropic polarizability alpha (Bohr^3): 84.9
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 1120.2813
Zero-point vibrational energy (Hartree): 0.206675
Internal energy at 0 K (Hartree): -388.288845
Internal energy at 298.15 K (Hartree): -388.280007
Enthalpy at 298.15 K (Hartree): -388.279062
Free energy at 298.15 K (Hartree): -388.321303
Heat capacity at 298.15 K (cal/mol K): 36.081
Atomization energy at 0 K (kcal/mol): -2162.564186412
Atomization energy at 298.15 K (kcal/mol): -2177.4599950541
Atomization enthalpy at 298.15 K (kcal/mol): -2190.500259583
Atomization free energy at 298.15 K (kcal/mol): -2006.9350518131