Molecule SMILES: C1C2OC=NC3CC2C13
Rotational constants A, B, C (GHz): 2.50402, 2.28253, 1.83152
Dipole moment mu (Debye): 2.0971
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 844.2124
Zero-point vibrational energy (Hartree): 0.151535
Internal energy at 0 K (Hartree): -401.923516
Internal energy at 298.15 K (Hartree): -401.917299
Enthalpy at 298.15 K (Hartree): -401.916355
Free energy at 298.15 K (Hartree): -401.953667
Heat capacity at 298.15 K (cal/mol K): 26.532
Atomization energy at 0 K (kcal/mol): -1785.398019435
Atomization energy at 298.15 K (kcal/mol): -1797.495137937
Atomization enthalpy at 298.15 K (kcal/mol): -1807.57104995
Atomization free energy at 298.15 K (kcal/mol): -1661.440519084