Molecule SMILES: CCC1OC1CC=O
Rotational constants A, B, C (GHz): 6.00022, 0.87075, 0.84061
Dipole moment mu (Debye): 3.158
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1387.8945
Zero-point vibrational energy (Hartree): 0.151117
Internal energy at 0 K (Hartree): -384.932559
Internal energy at 298.15 K (Hartree): -384.923489
Enthalpy at 298.15 K (Hartree): -384.922545
Free energy at 298.15 K (Hartree): -384.967581
Heat capacity at 298.15 K (cal/mol K): 31.234
Atomization energy at 0 K (kcal/mol): -1706.8489528511
Atomization energy at 298.15 K (kcal/mol): -1717.155160667
Atomization enthalpy at 298.15 K (kcal/mol): -1727.231700189
Atomization free energy at 298.15 K (kcal/mol): -1588.441769605