Molecule SMILES: CC1OC2=NCCC12O
Rotational constants A, B, C (GHz): 2.49487, 1.59843, 1.43577
Dipole moment mu (Debye): 3.0773
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1014.403
Zero-point vibrational energy (Hartree): 0.147469
Internal energy at 0 K (Hartree): -439.060481
Internal energy at 298.15 K (Hartree): -439.052248
Enthalpy at 298.15 K (Hartree): -439.051304
Free energy at 298.15 K (Hartree): -439.092884
Heat capacity at 298.15 K (cal/mol K): 31.757
Atomization energy at 0 K (kcal/mol): -1734.668936857
Atomization energy at 298.15 K (kcal/mol): -1745.5003697061
Atomization enthalpy at 298.15 K (kcal/mol): -1755.576281719
Atomization free energy at 298.15 K (kcal/mol): -1611.8685631021