Molecule SMILES: CCC1C(C)OC1=O
Rotational constants A, B, C (GHz): 2.67055, 1.85797, 1.21438
Dipole moment mu (Debye): 4.1021
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1027.0368
Zero-point vibrational energy (Hartree): 0.153096
Internal energy at 0 K (Hartree): -384.981623
Internal energy at 298.15 K (Hartree): -384.973157
Enthalpy at 298.15 K (Hartree): -384.972213
Free energy at 298.15 K (Hartree): -385.014736
Heat capacity at 298.15 K (cal/mol K): 30.531
Atomization energy at 0 K (kcal/mol): -1737.6370544271
Atomization energy at 298.15 K (kcal/mol): -1748.3222776791
Atomization enthalpy at 298.15 K (kcal/mol): -1758.398817201
Atomization free energy at 298.15 K (kcal/mol): -1618.0319565001