Molecule SMILES: OC1COC=NC11CC1
Rotational constants A, B, C (GHz): 2.60174, 1.64279, 1.30916
Dipole moment mu (Debye): 1.146
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1020.2579
Zero-point vibrational energy (Hartree): 0.148663
Internal energy at 0 K (Hartree): -439.08073
Internal energy at 298.15 K (Hartree): -439.07262
Enthalpy at 298.15 K (Hartree): -439.071676
Free energy at 298.15 K (Hartree): -439.113428
Heat capacity at 298.15 K (cal/mol K): 31.048
Atomization energy at 0 K (kcal/mol): -1747.3753665981
Atomization energy at 298.15 K (kcal/mol): -1758.283983054
Atomization enthalpy at 298.15 K (kcal/mol): -1768.359895067
Atomization free energy at 298.15 K (kcal/mol): -1624.760107998