Molecule SMILES: COC(C)C(O)C1CN1
Rotational constants A, B, C (GHz): 2.57547, 0.99335, 0.89829
Dipole moment mu (Debye): 3.2066
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1445.5769
Zero-point vibrational energy (Hartree): 0.192222
Internal energy at 0 K (Hartree): -441.443825
Internal energy at 298.15 K (Hartree): -441.433189
Enthalpy at 298.15 K (Hartree): -441.432245
Free energy at 298.15 K (Hartree): -441.480299
Heat capacity at 298.15 K (cal/mol K): 38.09
Atomization energy at 0 K (kcal/mol): -1974.5355071251
Atomization energy at 298.15 K (kcal/mol): -1987.413246823
Atomization enthalpy at 298.15 K (kcal/mol): -1999.861142856
Atomization free energy at 298.15 K (kcal/mol): -1827.547798965