Molecule SMILES: C1CC2C=CCOC2=N1
Rotational constants A, B, C (GHz): 3.37359, 1.56905, 1.12685
Dipole moment mu (Debye): 3.6442
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1069.654
Zero-point vibrational energy (Hartree): 0.150719
Internal energy at 0 K (Hartree): -401.973045
Internal energy at 298.15 K (Hartree): -401.965789
Enthalpy at 298.15 K (Hartree): -401.964844
Free energy at 298.15 K (Hartree): -402.005123
Heat capacity at 298.15 K (cal/mol K): 28.18
Atomization energy at 0 K (kcal/mol): -1816.4779126961
Atomization energy at 298.15 K (kcal/mol): -1827.9230493471
Atomization enthalpy at 298.15 K (kcal/mol): -1837.998333851
Atomization free energy at 298.15 K (kcal/mol): -1693.7296221881