Molecule SMILES: CC(C)C1(O)CC1CO
Rotational constants A, B, C (GHz): 2.1619, 1.20417, 0.9948
Dipole moment mu (Debye): 2.7369
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1344.0335
Zero-point vibrational energy (Hartree): 0.202914
Internal energy at 0 K (Hartree): -425.411216
Internal energy at 298.15 K (Hartree): -425.400347
Enthalpy at 298.15 K (Hartree): -425.399403
Free energy at 298.15 K (Hartree): -425.446701
Heat capacity at 298.15 K (cal/mol K): 40.65
Atomization energy at 0 K (kcal/mol): -2102.6772374881
Atomization energy at 298.15 K (kcal/mol): -2116.297947842
Atomization enthalpy at 298.15 K (kcal/mol): -2129.3388398801
Atomization free energy at 298.15 K (kcal/mol): -1948.69154896