Molecule SMILES: CC1C2C3OC(C23)C1=O
Rotational constants A, B, C (GHz): 2.61421, 1.91467, 1.47898
Dipole moment mu (Debye): 3.55
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 928.9293
Zero-point vibrational energy (Hartree): 0.136601
Internal energy at 0 K (Hartree): -421.805305
Internal energy at 298.15 K (Hartree): -421.798093
Enthalpy at 298.15 K (Hartree): -421.797149
Free energy at 298.15 K (Hartree): -421.836937
Heat capacity at 298.15 K (cal/mol K): 28.389
Atomization energy at 0 K (kcal/mol): -1723.490491531
Atomization energy at 298.15 K (kcal/mol): -1734.074685834
Atomization enthalpy at 298.15 K (kcal/mol): -1743.557601842
Atomization free energy at 298.15 K (kcal/mol): -1607.199896142