Molecule SMILES: COC(C)C1OCC1=O
Rotational constants A, B, C (GHz): 2.35243, 1.31795, 1.06402
Dipole moment mu (Debye): 1.8047
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1221.8215
Zero-point vibrational energy (Hartree): 0.156019
Internal energy at 0 K (Hartree): -460.146646
Internal energy at 298.15 K (Hartree): -460.136909
Enthalpy at 298.15 K (Hartree): -460.135965
Free energy at 298.15 K (Hartree): -460.181907
Heat capacity at 298.15 K (cal/mol K): 34.298
Atomization energy at 0 K (kcal/mol): -1800.6665684231
Atomization energy at 298.15 K (kcal/mol): -1811.44278048
Atomization enthalpy at 298.15 K (kcal/mol): -1822.111688498
Atomization free energy at 298.15 K (kcal/mol): -1673.0262177511