Molecule SMILES: CCC1(CO)CC(C)O1
Rotational constants A, B, C (GHz): 2.04478, 1.36481, 1.02899
Dipole moment mu (Debye): 2.4397
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1306.8381
Zero-point vibrational energy (Hartree): 0.204296
Internal energy at 0 K (Hartree): -425.423083
Internal energy at 298.15 K (Hartree): -425.412962
Enthalpy at 298.15 K (Hartree): -425.412018
Free energy at 298.15 K (Hartree): -425.457878
Heat capacity at 298.15 K (cal/mol K): 38.19
Atomization energy at 0 K (kcal/mol): -2110.1238867911
Atomization energy at 298.15 K (kcal/mol): -2124.213973877
Atomization enthalpy at 298.15 K (kcal/mol): -2137.254865915
Atomization free energy at 298.15 K (kcal/mol): -1955.705217053