Molecule SMILES: CCC1(C)OCCC1O
Rotational constants A, B, C (GHz): 1.99792, 1.49104, 1.23927
Dipole moment mu (Debye): 2.114
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1197.7289
Zero-point vibrational energy (Hartree): 0.204769
Internal energy at 0 K (Hartree): -425.439031
Internal energy at 298.15 K (Hartree): -425.42883
Enthalpy at 298.15 K (Hartree): -425.427886
Free energy at 298.15 K (Hartree): -425.473904
Heat capacity at 298.15 K (cal/mol K): 38.123
Atomization energy at 0 K (kcal/mol): -2120.1314003231
Atomization energy at 298.15 K (kcal/mol): -2134.171286689
Atomization enthalpy at 298.15 K (kcal/mol): -2147.212178727
Atomization free energy at 298.15 K (kcal/mol): -1965.761676287