Molecule SMILES: C1OC2=NCCC=CC12
Rotational constants A, B, C (GHz): 2.93678, 1.64791, 1.1362
Dipole moment mu (Debye): 3.3783
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1065.8241
Zero-point vibrational energy (Hartree): 0.150231
Internal energy at 0 K (Hartree): -401.945125
Internal energy at 298.15 K (Hartree): -401.937855
Enthalpy at 298.15 K (Hartree): -401.93691
Free energy at 298.15 K (Hartree): -401.976685
Heat capacity at 298.15 K (cal/mol K): 28.785
Atomization energy at 0 K (kcal/mol): -1798.957861416
Atomization energy at 298.15 K (kcal/mol): -1810.3942129411
Atomization enthalpy at 298.15 K (kcal/mol): -1820.469497445
Atomization free energy at 298.15 K (kcal/mol): -1675.884521246