Molecule SMILES: CCC(=O)CC1CO1
Rotational constants A, B, C (GHz): 3.99639, 1.17732, 1.01506
Dipole moment mu (Debye): 2.5988
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1194.95
Zero-point vibrational energy (Hartree): 0.151537
Internal energy at 0 K (Hartree): -384.94062
Internal energy at 298.15 K (Hartree): -384.931679
Enthalpy at 298.15 K (Hartree): -384.930735
Free energy at 298.15 K (Hartree): -384.975278
Heat capacity at 298.15 K (cal/mol K): 31.12
Atomization energy at 0 K (kcal/mol): -1711.9073029001
Atomization energy at 298.15 K (kcal/mol): -1722.294459377
Atomization enthalpy at 298.15 K (kcal/mol): -1732.370998899
Atomization free energy at 298.15 K (kcal/mol): -1593.271706378