Molecule SMILES: CC1=CCC2C1OC2=N
Rotational constants A, B, C (GHz): 3.02786, 1.46223, 1.14621
Dipole moment mu (Debye): 2.8643
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1102.6391
Zero-point vibrational energy (Hartree): 0.148973
Internal energy at 0 K (Hartree): -401.970631
Internal energy at 298.15 K (Hartree): -401.962839
Enthalpy at 298.15 K (Hartree): -401.961894
Free energy at 298.15 K (Hartree): -402.002997
Heat capacity at 298.15 K (cal/mol K): 30.015
Atomization energy at 0 K (kcal/mol): -1814.9631059701
Atomization energy at 298.15 K (kcal/mol): -1826.0718977971
Atomization enthalpy at 298.15 K (kcal/mol): -1836.147182301
Atomization free energy at 298.15 K (kcal/mol): -1692.3955380541