Molecule SMILES: C1CC(C1)CC(=O)CO
Rotational constants A, B, C (GHz): 4.79065, 0.7036, 0.67048
Dipole moment mu (Debye): 3.6573
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1728.7632
Zero-point vibrational energy (Hartree): 0.180576
Internal energy at 0 K (Hartree): -424.223855
Internal energy at 298.15 K (Hartree): -424.213839
Enthalpy at 298.15 K (Hartree): -424.212895
Free energy at 298.15 K (Hartree): -424.260553
Heat capacity at 298.15 K (cal/mol K): 35.571
Atomization energy at 0 K (kcal/mol): -1985.4491436531
Atomization energy at 298.15 K (kcal/mol): -1997.828013696
Atomization enthalpy at 298.15 K (kcal/mol): -2009.682913724
Atomization free energy at 298.15 K (kcal/mol): -1845.595585314