Molecule SMILES: CCC1C2CC(C2)C1=O
Rotational constants A, B, C (GHz): 2.82579, 1.40222, 1.13582
Dipole moment mu (Debye): 2.9201
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1168.7132
Zero-point vibrational energy (Hartree): 0.184079
Internal energy at 0 K (Hartree): -387.106283
Internal energy at 298.15 K (Hartree): -387.098071
Enthalpy at 298.15 K (Hartree): -387.097126
Free energy at 298.15 K (Hartree): -387.139088
Heat capacity at 298.15 K (cal/mol K): 32.233
Atomization energy at 0 K (kcal/mol): -2048.3475082681
Atomization energy at 298.15 K (kcal/mol): -2061.8590320561
Atomization enthalpy at 298.15 K (kcal/mol): -2073.713304575
Atomization free energy at 298.15 K (kcal/mol): -1906.3070810641