Molecule SMILES: COC(CO)C1(C)CN1
Rotational constants A, B, C (GHz): 2.12836, 1.28612, 1.05033
Dipole moment mu (Debye): 3.3171
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1286.1225
Zero-point vibrational energy (Hartree): 0.192383
Internal energy at 0 K (Hartree): -441.441002
Internal energy at 298.15 K (Hartree): -441.430542
Enthalpy at 298.15 K (Hartree): -441.429598
Free energy at 298.15 K (Hartree): -441.476666
Heat capacity at 298.15 K (cal/mol K): 38.107
Atomization energy at 0 K (kcal/mol): -1972.7640492181
Atomization energy at 298.15 K (kcal/mol): -1985.7522305
Atomization enthalpy at 298.15 K (kcal/mol): -1998.200126533
Atomization free energy at 298.15 K (kcal/mol): -1825.2680587681