Molecule SMILES: N=C1OCC11COC=N1
Rotational constants A, B, C (GHz): 3.3027, 1.38531, 1.26212
Dipole moment mu (Debye): 2.639
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1007.9572
Zero-point vibrational energy (Hartree): 0.114321
Internal energy at 0 K (Hartree): -453.948394
Internal energy at 298.15 K (Hartree): -453.941139
Enthalpy at 298.15 K (Hartree): -453.940195
Free energy at 298.15 K (Hartree): -453.980662
Heat capacity at 298.15 K (cal/mol K): 26.769
Atomization energy at 0 K (kcal/mol): -1516.0717841441
Atomization energy at 298.15 K (kcal/mol): -1524.8506350541
Atomization enthalpy at 298.15 K (kcal/mol): -1533.147559052
Atomization free energy at 298.15 K (kcal/mol): -1412.935032413