Molecule SMILES: C1CC(C1)CC=O
Rotational constants A, B, C (GHz): 6.93629, 1.39227, 1.25177
Dipole moment mu (Debye): 2.7493
Isotropic polarizability alpha (Bohr^3): 65.2
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 957.0076
Zero-point vibrational energy (Hartree): 0.147861
Internal energy at 0 K (Hartree): -309.719124
Internal energy at 298.15 K (Hartree): -309.711718
Enthalpy at 298.15 K (Hartree): -309.710774
Free energy at 298.15 K (Hartree): -309.751541
Heat capacity at 298.15 K (cal/mol K): 26.246
Atomization energy at 0 K (kcal/mol): -1613.440473147
Atomization energy at 298.15 K (kcal/mol): -1623.902303195
Atomization enthalpy at 298.15 K (kcal/mol): -1633.386474221
Atomization free energy at 298.15 K (kcal/mol): -1502.781771033