Molecule SMILES: CCC12CC1OC(=O)C2
Rotational constants A, B, C (GHz): 3.41879, 1.15577, 0.9764
Dipole moment mu (Debye): 4.383
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1246.5032
Zero-point vibrational energy (Hartree): 0.159263
Internal energy at 0 K (Hartree): -423.065665
Internal energy at 298.15 K (Hartree): -423.057318
Enthalpy at 298.15 K (Hartree): -423.056374
Free energy at 298.15 K (Hartree): -423.098809
Heat capacity at 298.15 K (cal/mol K): 31.893
Atomization energy at 0 K (kcal/mol): -1886.5261148571
Atomization energy at 298.15 K (kcal/mol): -1898.1751919331
Atomization enthalpy at 298.15 K (kcal/mol): -1908.8440999511
Atomization free energy at 298.15 K (kcal/mol): -1757.8133513041