Molecule SMILES: CN1C2COC2C1=N
Rotational constants A, B, C (GHz): 3.16305, 2.25294, 1.55151
Dipole moment mu (Debye): 4.3079
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 838.7366
Zero-point vibrational energy (Hartree): 0.131012
Internal energy at 0 K (Hartree): -379.878023
Internal energy at 298.15 K (Hartree): -379.87063
Enthalpy at 298.15 K (Hartree): -379.869686
Free energy at 298.15 K (Hartree): -379.909992
Heat capacity at 298.15 K (cal/mol K): 26.776
Atomization energy at 0 K (kcal/mol): -1512.094632102
Atomization energy at 298.15 K (kcal/mol): -1521.675439514
Atomization enthalpy at 298.15 K (kcal/mol): -1530.565987026
Atomization free energy at 298.15 K (kcal/mol): -1404.782435485