Molecule SMILES: CC1=COC(=N)C=C1
Rotational constants A, B, C (GHz): 5.48207, 1.55545, 1.22083
Dipole moment mu (Debye): 3.5488
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.1648
Electronic spatial extent r2 (Bohr^2): 958.9218
Zero-point vibrational energy (Hartree): 0.120048
Internal energy at 0 K (Hartree): -362.701996
Internal energy at 298.15 K (Hartree): -362.694969
Enthalpy at 298.15 K (Hartree): -362.694025
Free energy at 298.15 K (Hartree): -362.733151
Heat capacity at 298.15 K (cal/mol K): 26.621
Atomization energy at 0 K (kcal/mol): -1550.5828966171
Atomization energy at 298.15 K (kcal/mol): -1559.505447088
Atomization enthalpy at 298.15 K (kcal/mol): -1567.802998595
Atomization free energy at 298.15 K (kcal/mol): -1449.753495479