Molecule SMILES: CCC1(CC1O)C=O
Rotational constants A, B, C (GHz): 2.70593, 1.65399, 1.28783
Dipole moment mu (Debye): 3.875
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1014.2741
Zero-point vibrational energy (Hartree): 0.151328
Internal energy at 0 K (Hartree): -384.937885
Internal energy at 298.15 K (Hartree): -384.928925
Enthalpy at 298.15 K (Hartree): -384.927981
Free energy at 298.15 K (Hartree): -384.971226
Heat capacity at 298.15 K (cal/mol K): 32.511
Atomization energy at 0 K (kcal/mol): -1710.1910657851
Atomization energy at 298.15 K (kcal/mol): -1720.5662995911
Atomization enthalpy at 298.15 K (kcal/mol): -1730.642839113
Atomization free energy at 298.15 K (kcal/mol): -1590.7290399101