Molecule SMILES: CC1(CCC1CO)C=O
Rotational constants A, B, C (GHz): 2.43696, 1.10096, 0.95327
Dipole moment mu (Debye): 2.38
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1334.5457
Zero-point vibrational energy (Hartree): 0.180371
Internal energy at 0 K (Hartree): -424.222567
Internal energy at 298.15 K (Hartree): -424.212544
Enthalpy at 298.15 K (Hartree): -424.211599
Free energy at 298.15 K (Hartree): -424.257771
Heat capacity at 298.15 K (cal/mol K): 36.487
Atomization energy at 0 K (kcal/mol): -1984.6409120611
Atomization energy at 298.15 K (kcal/mol): -1997.0153895411
Atomization enthalpy at 298.15 K (kcal/mol): -2008.86966206
Atomization free energy at 298.15 K (kcal/mol): -1843.8498552761