Molecule SMILES: C1C2OC=NC1C=C2
Rotational constants A, B, C (GHz): 3.28574, 2.87953, 2.3304
Dipole moment mu (Debye): 1.9688
Isotropic polarizability alpha (Bohr^3): 63.45
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 664.5889
Zero-point vibrational energy (Hartree): 0.123014
Internal energy at 0 K (Hartree): -362.671676
Internal energy at 298.15 K (Hartree): -362.666257
Enthalpy at 298.15 K (Hartree): -362.665313
Free energy at 298.15 K (Hartree): -362.700813
Heat capacity at 298.15 K (cal/mol K): 22.594
Atomization energy at 0 K (kcal/mol): -1531.556823737
Atomization energy at 298.15 K (kcal/mol): -1541.48840868
Atomization enthalpy at 298.15 K (kcal/mol): -1549.785960187
Atomization free energy at 298.15 K (kcal/mol): -1429.461109437