Molecule SMILES: CC1C2OC1C2OC=N
Rotational constants A, B, C (GHz): 4.25756, 0.91661, 0.83238
Dipole moment mu (Debye): 1.5114
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1406.748
Zero-point vibrational energy (Hartree): 0.146352
Internal energy at 0 K (Hartree): -439.007847
Internal energy at 298.15 K (Hartree): -438.99932
Enthalpy at 298.15 K (Hartree): -438.998376
Free energy at 298.15 K (Hartree): -439.042121
Heat capacity at 298.15 K (cal/mol K): 31.333
Atomization energy at 0 K (kcal/mol): -1701.6406281511
Atomization energy at 298.15 K (kcal/mol): -1712.287573354
Atomization enthalpy at 298.15 K (kcal/mol): -1722.363485367
Atomization free energy at 298.15 K (kcal/mol): -1580.014323735