Molecule SMILES: O=C1C2CC1OC=NC2
Rotational constants A, B, C (GHz): 2.39867, 1.83771, 1.59212
Dipole moment mu (Debye): 2.7819
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 913.953
Zero-point vibrational energy (Hartree): 0.126015
Internal energy at 0 K (Hartree): -437.889039
Internal energy at 298.15 K (Hartree): -437.882004
Enthalpy at 298.15 K (Hartree): -437.88106
Free energy at 298.15 K (Hartree): -437.920488
Heat capacity at 298.15 K (cal/mol K): 27.306
Atomization energy at 0 K (kcal/mol): -1627.4301587931
Atomization energy at 298.15 K (kcal/mol): -1637.2362419361
Atomization enthalpy at 298.15 K (kcal/mol): -1646.126161939
Atomization free energy at 298.15 K (kcal/mol): -1517.402103224