Molecule SMILES: C1C(CC1=O)CCO
Rotational constants A, B, C (GHz): 7.04252, 0.84919, 0.79855
Dipole moment mu (Debye): 3.0755
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1385.2153
Zero-point vibrational energy (Hartree): 0.151995
Internal energy at 0 K (Hartree): -384.943683
Internal energy at 298.15 K (Hartree): -384.935003
Enthalpy at 298.15 K (Hartree): -384.934059
Free energy at 298.15 K (Hartree): -384.977756
Heat capacity at 298.15 K (cal/mol K): 31.076
Atomization energy at 0 K (kcal/mol): -1713.8293629671
Atomization energy at 298.15 K (kcal/mol): -1724.3802992931
Atomization enthalpy at 298.15 K (kcal/mol): -1734.456838815
Atomization free energy at 298.15 K (kcal/mol): -1594.8266736801