Molecule SMILES: CC(=O)C1CCC1CO
Rotational constants A, B, C (GHz): 2.23327, 1.19446, 0.96256
Dipole moment mu (Debye): 2.5663
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1328.4161
Zero-point vibrational energy (Hartree): 0.180758
Internal energy at 0 K (Hartree): -424.23126
Internal energy at 298.15 K (Hartree): -424.221167
Enthalpy at 298.15 K (Hartree): -424.220223
Free energy at 298.15 K (Hartree): -424.267121
Heat capacity at 298.15 K (cal/mol K): 36.201
Atomization energy at 0 K (kcal/mol): -1990.0958477981
Atomization energy at 298.15 K (kcal/mol): -2002.4263996481
Atomization enthalpy at 298.15 K (kcal/mol): -2014.281299676
Atomization free energy at 298.15 K (kcal/mol): -1849.7170644261