Molecule SMILES: CC1=C(C(=O)CC1)C=O
Rotational constants A, B, C (GHz): 2.17662, 1.64317, 0.95271
Dipole moment mu (Debye): 4.4731
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0749
HOMO-LUMO gap (Hartree): 0.1633
Electronic spatial extent r2 (Bohr^2): 1191.8723
Zero-point vibrational energy (Hartree): 0.134601
Internal energy at 0 K (Hartree): -421.890722
Internal energy at 298.15 K (Hartree): -421.881844
Enthalpy at 298.15 K (Hartree): -421.8809
Free energy at 298.15 K (Hartree): -421.92487
Heat capacity at 298.15 K (cal/mol K): 31.523
Atomization energy at 0 K (kcal/mol): -1777.0904277841
Atomization energy at 298.15 K (kcal/mol): -1786.629192093
Atomization enthalpy at 298.15 K (kcal/mol): -1796.1121081011
Atomization free energy at 298.15 K (kcal/mol): -1662.378645039