Molecule SMILES: C1NC1C1CCOC=N1
Rotational constants A, B, C (GHz): 4.1461, 1.04198, 0.87868
Dipole moment mu (Debye): 2.6945
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1311.9151
Zero-point vibrational energy (Hartree): 0.161918
Internal energy at 0 K (Hartree): -419.189278
Internal energy at 298.15 K (Hartree): -419.181294
Enthalpy at 298.15 K (Hartree): -419.18035
Free energy at 298.15 K (Hartree): -419.222393
Heat capacity at 298.15 K (cal/mol K): 30.168
Atomization energy at 0 K (kcal/mol): -1803.219275035
Atomization energy at 298.15 K (kcal/mol): -1815.095510369
Atomization enthalpy at 298.15 K (kcal/mol): -1825.764418387
Atomization free energy at 298.15 K (kcal/mol): -1674.128123555