Molecule SMILES: CC1C2CC2(C)CC1=O
Rotational constants A, B, C (GHz): 2.7639, 1.4083, 1.08346
Dipole moment mu (Debye): 2.7796
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1191.4347
Zero-point vibrational energy (Hartree): 0.181952
Internal energy at 0 K (Hartree): -387.125441
Internal energy at 298.15 K (Hartree): -387.116528
Enthalpy at 298.15 K (Hartree): -387.115584
Free energy at 298.15 K (Hartree): -387.158652
Heat capacity at 298.15 K (cal/mol K): 34.609
Atomization energy at 0 K (kcal/mol): -2060.3693256901
Atomization energy at 298.15 K (kcal/mol): -2073.4409656691
Atomization enthalpy at 298.15 K (kcal/mol): -2085.295865697
Atomization free energy at 298.15 K (kcal/mol): -1918.5836671401