Molecule SMILES: CCC1OC(=O)C1(C)O
Rotational constants A, B, C (GHz): 2.42149, 1.24768, 1.02744
Dipole moment mu (Debye): 3.4515
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1256.1153
Zero-point vibrational energy (Hartree): 0.156642
Internal energy at 0 K (Hartree): -460.196894
Internal energy at 298.15 K (Hartree): -460.187031
Enthalpy at 298.15 K (Hartree): -460.186087
Free energy at 298.15 K (Hartree): -460.231616
Heat capacity at 298.15 K (cal/mol K): 35.597
Atomization energy at 0 K (kcal/mol): -1832.1976406551
Atomization energy at 298.15 K (kcal/mol): -1842.894786578
Atomization enthalpy at 298.15 K (kcal/mol): -1853.563694596
Atomization free energy at 298.15 K (kcal/mol): -1704.219062632