Molecule SMILES: CC1=CCC2OC=NC12
Rotational constants A, B, C (GHz): 2.75637, 1.76692, 1.21934
Dipole moment mu (Debye): 1.486
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1032.4114
Zero-point vibrational energy (Hartree): 0.150008
Internal energy at 0 K (Hartree): -401.987732
Internal energy at 298.15 K (Hartree): -401.98027
Enthalpy at 298.15 K (Hartree): -401.979326
Free energy at 298.15 K (Hartree): -402.019789
Heat capacity at 298.15 K (cal/mol K): 28.797
Atomization energy at 0 K (kcal/mol): -1825.6941373791
Atomization energy at 298.15 K (kcal/mol): -1837.0100071761
Atomization enthalpy at 298.15 K (kcal/mol): -1847.085919189
Atomization free energy at 298.15 K (kcal/mol): -1702.9326691821