Molecule SMILES: OC12CCC1COC2=N
Rotational constants A, B, C (GHz): 2.20728, 1.91972, 1.43861
Dipole moment mu (Debye): 2.2061
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 980.4283
Zero-point vibrational energy (Hartree): 0.14915
Internal energy at 0 K (Hartree): -439.095565
Internal energy at 298.15 K (Hartree): -439.087773
Enthalpy at 298.15 K (Hartree): -439.086829
Free energy at 298.15 K (Hartree): -439.127838
Heat capacity at 298.15 K (cal/mol K): 30.474
Atomization energy at 0 K (kcal/mol): -1756.6844626131
Atomization energy at 298.15 K (kcal/mol): -1767.7926269311
Atomization enthalpy at 298.15 K (kcal/mol): -1777.868538944
Atomization free energy at 298.15 K (kcal/mol): -1633.8025126881