Molecule SMILES: CC1(CC1)CCOC=O
Rotational constants A, B, C (GHz): 4.46512, 0.64111, 0.61247
Dipole moment mu (Debye): 4.2757
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1843.5749
Zero-point vibrational energy (Hartree): 0.18054
Internal energy at 0 K (Hartree): -424.240552
Internal energy at 298.15 K (Hartree): -424.230488
Enthalpy at 298.15 K (Hartree): -424.229544
Free energy at 298.15 K (Hartree): -424.276971
Heat capacity at 298.15 K (cal/mol K): 35.924
Atomization energy at 0 K (kcal/mol): -1995.9266614261
Atomization energy at 298.15 K (kcal/mol): -2008.275411037
Atomization enthalpy at 298.15 K (kcal/mol): -2020.130311065
Atomization free energy at 298.15 K (kcal/mol): -1855.898028076