Molecule SMILES: N=C1OCC=CC11CN1
Rotational constants A, B, C (GHz): 2.65904, 1.77644, 1.18092
Dipole moment mu (Debye): 2.9685
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1032.5197
Zero-point vibrational energy (Hartree): 0.138088
Internal energy at 0 K (Hartree): -417.998389
Internal energy at 298.15 K (Hartree): -417.990768
Enthalpy at 298.15 K (Hartree): -417.989823
Free energy at 298.15 K (Hartree): -418.030895
Heat capacity at 298.15 K (cal/mol K): 29.26
Atomization energy at 0 K (kcal/mol): -1683.777329448
Atomization energy at 298.15 K (kcal/mol): -1694.104245061
Atomization enthalpy at 298.15 K (kcal/mol): -1703.58653356
Atomization free energy at 298.15 K (kcal/mol): -1567.674986759