Molecule SMILES: C1C2COC3=NCC1C23
Rotational constants A, B, C (GHz): 2.94439, 2.0937, 1.48802
Dipole moment mu (Debye): 3.6124
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 898.574
Zero-point vibrational energy (Hartree): 0.151598
Internal energy at 0 K (Hartree): -401.937913
Internal energy at 298.15 K (Hartree): -401.931596
Enthalpy at 298.15 K (Hartree): -401.930652
Free energy at 298.15 K (Hartree): -401.968378
Heat capacity at 298.15 K (cal/mol K): 26.397
Atomization energy at 0 K (kcal/mol): -1794.432266508
Atomization energy at 298.15 K (kcal/mol): -1806.46663411
Atomization enthalpy at 298.15 K (kcal/mol): -1816.542546123
Atomization free energy at 298.15 K (kcal/mol): -1670.671803983