Molecule SMILES: CC1(CCC1O)C=O
Rotational constants A, B, C (GHz): 2.8542, 1.67364, 1.52261
Dipole moment mu (Debye): 2.6441
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 938.9454
Zero-point vibrational energy (Hartree): 0.151438
Internal energy at 0 K (Hartree): -384.940037
Internal energy at 298.15 K (Hartree): -384.931179
Enthalpy at 298.15 K (Hartree): -384.930234
Free energy at 298.15 K (Hartree): -384.973485
Heat capacity at 298.15 K (cal/mol K): 31.934
Atomization energy at 0 K (kcal/mol): -1711.5414651531
Atomization energy at 298.15 K (kcal/mol): -1721.980704877
Atomization enthalpy at 298.15 K (kcal/mol): -1732.05661689
Atomization free energy at 298.15 K (kcal/mol): -1592.146582741