Molecule SMILES: C1CC1COC=O
Rotational constants A, B, C (GHz): 7.3142, 1.34198, 1.22071
Dipole moment mu (Debye): 4.173
Isotropic polarizability alpha (Bohr^3): 58.5
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 953.5294
Zero-point vibrational energy (Hartree): 0.124445
Internal energy at 0 K (Hartree): -345.660642
Internal energy at 298.15 K (Hartree): -345.653359
Enthalpy at 298.15 K (Hartree): -345.652414
Free energy at 298.15 K (Hartree): -345.692918
Heat capacity at 298.15 K (cal/mol K): 25.215
Atomization energy at 0 K (kcal/mol): -1440.40925896
Atomization energy at 298.15 K (kcal/mol): -1449.170539618
Atomization enthalpy at 298.15 K (kcal/mol): -1457.468091125
Atomization free energy at 298.15 K (kcal/mol): -1342.777016177