Molecule SMILES: OC12C=CCC1OC2=N
Rotational constants A, B, C (GHz): 2.67924, 1.69988, 1.3941
Dipole moment mu (Debye): 1.9108
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 964.57
Zero-point vibrational energy (Hartree): 0.124901
Internal energy at 0 K (Hartree): -437.892019
Internal energy at 298.15 K (Hartree): -437.884426
Enthalpy at 298.15 K (Hartree): -437.883482
Free energy at 298.15 K (Hartree): -437.923953
Heat capacity at 298.15 K (cal/mol K): 29.272
Atomization energy at 0 K (kcal/mol): -1629.3001356131
Atomization energy at 298.15 K (kcal/mol): -1638.7560687341
Atomization enthalpy at 298.15 K (kcal/mol): -1647.645988737
Atomization free energy at 298.15 K (kcal/mol): -1519.5764219091