Molecule SMILES: CCC(O)C1C2COC12
Rotational constants A, B, C (GHz): 3.74401, 1.02928, 0.95625
Dipole moment mu (Debye): 2.4526
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1332.353
Zero-point vibrational energy (Hartree): 0.18244
Internal energy at 0 K (Hartree): -424.177439
Internal energy at 298.15 K (Hartree): -424.168557
Enthalpy at 298.15 K (Hartree): -424.167612
Free energy at 298.15 K (Hartree): -424.211241
Heat capacity at 298.15 K (cal/mol K): 34.068
Atomization energy at 0 K (kcal/mol): -1956.3226859091
Atomization energy at 298.15 K (kcal/mol): -1969.4131511581
Atomization enthalpy at 298.15 K (kcal/mol): -1981.267423677
Atomization free energy at 298.15 K (kcal/mol): -1814.651861506