Molecule SMILES: CCCC1(CC1)C(=O)C
Rotational constants A, B, C (GHz): 2.27781, 1.11282, 0.86935
Dipole moment mu (Debye): 2.7308
Isotropic polarizability alpha (Bohr^3): 86.51
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1459.8187
Zero-point vibrational energy (Hartree): 0.203511
Internal energy at 0 K (Hartree): -388.311317
Internal energy at 298.15 K (Hartree): -388.300821
Enthalpy at 298.15 K (Hartree): -388.299877
Free energy at 298.15 K (Hartree): -388.347256
Heat capacity at 298.15 K (cal/mol K): 38.61
Atomization energy at 0 K (kcal/mol): -2176.66556866
Atomization energy at 298.15 K (kcal/mol): -2190.5209673801
Atomization enthalpy at 298.15 K (kcal/mol): -2203.561859418
Atomization free energy at 298.15 K (kcal/mol): -2023.2207928901