Molecule SMILES: CCC12CC1C(O)CC2
Rotational constants A, B, C (GHz): 3.67481, 1.04201, 0.92893
Dipole moment mu (Debye): 1.4501
Isotropic polarizability alpha (Bohr^3): 85.29
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 1364.8806
Zero-point vibrational energy (Hartree): 0.206538
Internal energy at 0 K (Hartree): -388.298375
Internal energy at 298.15 K (Hartree): -388.289132
Enthalpy at 298.15 K (Hartree): -388.288188
Free energy at 298.15 K (Hartree): -388.332079
Heat capacity at 298.15 K (cal/mol K): 36.139
Atomization energy at 0 K (kcal/mol): -2168.5443471821
Atomization energy at 298.15 K (kcal/mol): -2183.1860146791
Atomization enthalpy at 298.15 K (kcal/mol): -2196.226906717
Atomization free energy at 298.15 K (kcal/mol): -2013.6970887971