Molecule SMILES: CC1CCC(=O)C1CO
Rotational constants A, B, C (GHz): 2.08398, 1.55811, 0.97792
Dipole moment mu (Debye): 3.804
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1244.2711
Zero-point vibrational energy (Hartree): 0.182926
Internal energy at 0 K (Hartree): -424.263403
Internal energy at 298.15 K (Hartree): -424.254351
Enthalpy at 298.15 K (Hartree): -424.253407
Free energy at 298.15 K (Hartree): -424.297169
Heat capacity at 298.15 K (cal/mol K): 34.631
Atomization energy at 0 K (kcal/mol): -2010.2658695851
Atomization energy at 298.15 K (kcal/mol): -2023.2496583041
Atomization enthalpy at 298.15 K (kcal/mol): -2035.104558332
Atomization free energy at 298.15 K (kcal/mol): -1868.5724548581