Molecule SMILES: CC1(CCC1)C(O)C=O
Rotational constants A, B, C (GHz): 2.82168, 1.12771, 1.09119
Dipole moment mu (Debye): 2.2821
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1242.6911
Zero-point vibrational energy (Hartree): 0.18054
Internal energy at 0 K (Hartree): -424.227598
Internal energy at 298.15 K (Hartree): -424.218052
Enthalpy at 298.15 K (Hartree): -424.217108
Free energy at 298.15 K (Hartree): -424.261818
Heat capacity at 298.15 K (cal/mol K): 35.936
Atomization energy at 0 K (kcal/mol): -1987.7979098401
Atomization energy at 298.15 K (kcal/mol): -2000.4717091131
Atomization enthalpy at 298.15 K (kcal/mol): -2012.326609141
Atomization free energy at 298.15 K (kcal/mol): -1846.3893841991