Molecule SMILES: CC(=O)OC1(C)CC1O
Rotational constants A, B, C (GHz): 2.44383, 1.29586, 1.11423
Dipole moment mu (Debye): 2.5923
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1202.9837
Zero-point vibrational energy (Hartree): 0.1551
Internal energy at 0 K (Hartree): -460.180274
Internal energy at 298.15 K (Hartree): -460.170007
Enthalpy at 298.15 K (Hartree): -460.169063
Free energy at 298.15 K (Hartree): -460.215866
Heat capacity at 298.15 K (cal/mol K): 36.678
Atomization energy at 0 K (kcal/mol): -1821.7684410751
Atomization energy at 298.15 K (kcal/mol): -1832.212073362
Atomization enthalpy at 298.15 K (kcal/mol): -1842.88098138
Atomization free energy at 298.15 K (kcal/mol): -1694.335795882