Molecule SMILES: CCC1(COCOC1)O
Rotational constants A, B, C (GHz): 3.12154, 1.20698, 1.08344
Dipole moment mu (Debye): 1.8895
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1214.3762
Zero-point vibrational energy (Hartree): 0.182889
Internal energy at 0 K (Hartree): -461.36791
Internal energy at 298.15 K (Hartree): -461.358884
Enthalpy at 298.15 K (Hartree): -461.35794
Free energy at 298.15 K (Hartree): -461.40127
Heat capacity at 298.15 K (cal/mol K): 34.751
Atomization energy at 0 K (kcal/mol): -1939.1690998851
Atomization energy at 298.15 K (kcal/mol): -1952.1685763291
Atomization enthalpy at 298.15 K (kcal/mol): -1964.023476357
Atomization free energy at 298.15 K (kcal/mol): -1796.964892832