Molecule SMILES: COC(C)C1NC1CO
Rotational constants A, B, C (GHz): 2.44527, 1.02804, 0.89349
Dipole moment mu (Debye): 2.8004
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1433.8504
Zero-point vibrational energy (Hartree): 0.192668
Internal energy at 0 K (Hartree): -441.437181
Internal energy at 298.15 K (Hartree): -441.426586
Enthalpy at 298.15 K (Hartree): -441.425642
Free energy at 298.15 K (Hartree): -441.473551
Heat capacity at 298.15 K (cal/mol K): 37.948
Atomization energy at 0 K (kcal/mol): -1970.3663373291
Atomization energy at 298.15 K (kcal/mol): -1983.269804896
Atomization enthalpy at 298.15 K (kcal/mol): -1995.717700929
Atomization free energy at 298.15 K (kcal/mol): -1823.313368233