Molecule SMILES: N=COC1CC1OC=N
Rotational constants A, B, C (GHz): 2.47693, 1.25312, 1.01168
Dipole moment mu (Debye): 2.6087
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1213.8867
Zero-point vibrational energy (Hartree): 0.134743
Internal energy at 0 K (Hartree): -455.102537
Internal energy at 298.15 K (Hartree): -455.093468
Enthalpy at 298.15 K (Hartree): -455.092524
Free energy at 298.15 K (Hartree): -455.137768
Heat capacity at 298.15 K (cal/mol K): 31.859
Atomization energy at 0 K (kcal/mol): -1612.455284017
Atomization energy at 298.15 K (kcal/mol): -1621.872939089
Atomization enthalpy at 298.15 K (kcal/mol): -1631.355855097
Atomization free energy at 298.15 K (kcal/mol): -1497.806879681