Molecule SMILES: C1CC2(CC2)OCC1=O
Rotational constants A, B, C (GHz): 3.61922, 1.23236, 1.05779
Dipole moment mu (Debye): 2.8876
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1163.1617
Zero-point vibrational energy (Hartree): 0.159542
Internal energy at 0 K (Hartree): -423.036221
Internal energy at 298.15 K (Hartree): -423.028196
Enthalpy at 298.15 K (Hartree): -423.027252
Free energy at 298.15 K (Hartree): -423.068835
Heat capacity at 298.15 K (cal/mol K): 31.426
Atomization energy at 0 K (kcal/mol): -1868.0497398611
Atomization energy at 298.15 K (kcal/mol): -1879.900874835
Atomization enthalpy at 298.15 K (kcal/mol): -1890.569782853
Atomization free energy at 298.15 K (kcal/mol): -1739.004396538