Molecule SMILES: OC1=COC(=N1)C1CO1
Rotational constants A, B, C (GHz): 5.74757, 0.98483, 0.8902
Dipole moment mu (Debye): 1.6235
Isotropic polarizability alpha (Bohr^3): 65.88
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1238.5804
Zero-point vibrational energy (Hartree): 0.101268
Internal energy at 0 K (Hartree): -473.825201
Internal energy at 298.15 K (Hartree): -473.817729
Enthalpy at 298.15 K (Hartree): -473.816785
Free energy at 298.15 K (Hartree): -473.857792
Heat capacity at 298.15 K (cal/mol K): 27.465
Atomization energy at 0 K (kcal/mol): -1451.038006402
Atomization energy at 298.15 K (kcal/mol): -1458.792135115
Atomization enthalpy at 298.15 K (kcal/mol): -1466.496063108
Atomization free energy at 298.15 K (kcal/mol): -1354.8415042111