Molecule SMILES: CC1(C)OC1CC=O
Rotational constants A, B, C (GHz): 5.09788, 1.00657, 0.94595
Dipole moment mu (Debye): 3.31
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1259.3278
Zero-point vibrational energy (Hartree): 0.149929
Internal energy at 0 K (Hartree): -384.940337
Internal energy at 298.15 K (Hartree): -384.931038
Enthalpy at 298.15 K (Hartree): -384.930094
Free energy at 298.15 K (Hartree): -384.975092
Heat capacity at 298.15 K (cal/mol K): 32.504
Atomization energy at 0 K (kcal/mol): -1711.7297178531
Atomization energy at 298.15 K (kcal/mol): -1721.892226108
Atomization enthalpy at 298.15 K (kcal/mol): -1731.96876563
Atomization free energy at 298.15 K (kcal/mol): -1593.154989704