Molecule SMILES: O=CCOC1CC2NC12
Rotational constants A, B, C (GHz): 5.38741, 0.73754, 0.70747
Dipole moment mu (Debye): 4.2455
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1577.0904
Zero-point vibrational energy (Hartree): 0.14581
Internal energy at 0 K (Hartree): -439.024851
Internal energy at 298.15 K (Hartree): -439.01606
Enthalpy at 298.15 K (Hartree): -439.015116
Free energy at 298.15 K (Hartree): -439.059985
Heat capacity at 298.15 K (cal/mol K): 31.209
Atomization energy at 0 K (kcal/mol): -1712.3107911871
Atomization energy at 298.15 K (kcal/mol): -1722.792074014
Atomization enthalpy at 298.15 K (kcal/mol): -1732.867986027
Atomization free energy at 298.15 K (kcal/mol): -1591.224144511