Molecule SMILES: NC12COCC1OC2=N
Rotational constants A, B, C (GHz): 2.45506, 1.70712, 1.43882
Dipole moment mu (Debye): 1.9314
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 975.2276
Zero-point vibrational energy (Hartree): 0.137763
Internal energy at 0 K (Hartree): -455.138153
Internal energy at 298.15 K (Hartree): -455.130336
Enthalpy at 298.15 K (Hartree): -455.129392
Free energy at 298.15 K (Hartree): -455.17043
Heat capacity at 298.15 K (cal/mol K): 29.812
Atomization energy at 0 K (kcal/mol): -1634.804644561
Atomization energy at 298.15 K (kcal/mol): -1645.007940901
Atomization enthalpy at 298.15 K (kcal/mol): -1654.490856909
Atomization free energy at 298.15 K (kcal/mol): -1518.302578639