Molecule SMILES: C1C2C=CCOC=NC12
Rotational constants A, B, C (GHz): 2.88737, 1.64765, 1.19401
Dipole moment mu (Debye): 1.3591
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1039.9889
Zero-point vibrational energy (Hartree): 0.149033
Internal energy at 0 K (Hartree): -401.892989
Internal energy at 298.15 K (Hartree): -401.885485
Enthalpy at 298.15 K (Hartree): -401.88454
Free energy at 298.15 K (Hartree): -401.92465
Heat capacity at 298.15 K (cal/mol K): 30.059
Atomization energy at 0 K (kcal/mol): -1766.2420521921
Atomization energy at 298.15 K (kcal/mol): -1777.5315666111
Atomization enthalpy at 298.15 K (kcal/mol): -1787.606851115
Atomization free energy at 298.15 K (kcal/mol): -1643.232090431