Molecule SMILES: CC1CC1COC=O
Rotational constants A, B, C (GHz): 5.12547, 0.94614, 0.91125
Dipole moment mu (Debye): 4.4017
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1301.7209
Zero-point vibrational energy (Hartree): 0.152424
Internal energy at 0 K (Hartree): -384.950015
Internal energy at 298.15 K (Hartree): -384.941232
Enthalpy at 298.15 K (Hartree): -384.940288
Free energy at 298.15 K (Hartree): -384.984503
Heat capacity at 298.15 K (cal/mol K): 30.764
Atomization energy at 0 K (kcal/mol): -1717.8027499551
Atomization energy at 298.15 K (kcal/mol): -1728.2890528541
Atomization enthalpy at 298.15 K (kcal/mol): -1738.365592376
Atomization free energy at 298.15 K (kcal/mol): -1599.0604769031