Molecule SMILES: CCOC1CC1CO
Rotational constants A, B, C (GHz): 3.02529, 1.32875, 1.02195
Dipole moment mu (Debye): 2.8068
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3343
Electronic spatial extent r2 (Bohr^2): 1209.1008
Zero-point vibrational energy (Hartree): 0.175819
Internal energy at 0 K (Hartree): -386.114815
Internal energy at 298.15 K (Hartree): -386.105578
Enthalpy at 298.15 K (Hartree): -386.104634
Free energy at 298.15 K (Hartree): -386.149369
Heat capacity at 298.15 K (cal/mol K): 33.21
Atomization energy at 0 K (kcal/mol): -1820.8736132411
Atomization energy at 298.15 K (kcal/mol): -1832.852132542
Atomization enthalpy at 298.15 K (kcal/mol): -1844.114664074
Atomization free energy at 298.15 K (kcal/mol): -1688.801794011