Molecule SMILES: COC12CN(C1)C2CO
Rotational constants A, B, C (GHz): 3.28832, 1.0964, 0.96013
Dipole moment mu (Debye): 3.1334
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1291.9209
Zero-point vibrational energy (Hartree): 0.170883
Internal energy at 0 K (Hartree): -440.18721
Internal energy at 298.15 K (Hartree): -440.178245
Enthalpy at 298.15 K (Hartree): -440.177301
Free energy at 298.15 K (Hartree): -440.221412
Heat capacity at 298.15 K (cal/mol K): 33.357
Atomization energy at 0 K (kcal/mol): -1813.849905004
Atomization energy at 298.15 K (kcal/mol): -1825.999106753
Atomization enthalpy at 298.15 K (kcal/mol): -1837.261010776
Atomization free energy at 298.15 K (kcal/mol): -1678.807458168