Molecule SMILES: CC1(C)CC1OC=O
Rotational constants A, B, C (GHz): 3.95578, 1.19989, 1.13386
Dipole moment mu (Debye): 3.9786
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1123.5464
Zero-point vibrational energy (Hartree): 0.151132
Internal energy at 0 K (Hartree): -384.954629
Internal energy at 298.15 K (Hartree): -384.945685
Enthalpy at 298.15 K (Hartree): -384.944741
Free energy at 298.15 K (Hartree): -384.988387
Heat capacity at 298.15 K (cal/mol K): 31.988
Atomization energy at 0 K (kcal/mol): -1720.6980764811
Atomization energy at 298.15 K (kcal/mol): -1731.0833504311
Atomization enthalpy at 298.15 K (kcal/mol): -1741.159889953
Atomization free energy at 298.15 K (kcal/mol): -1601.497721859