Molecule SMILES: CC1OC11COC(=N)C1
Rotational constants A, B, C (GHz): 4.36891, 1.0513, 0.94352
Dipole moment mu (Debye): 3.7474
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1266.2124
Zero-point vibrational energy (Hartree): 0.147165
Internal energy at 0 K (Hartree): -439.091501
Internal energy at 298.15 K (Hartree): -439.083051
Enthalpy at 298.15 K (Hartree): -439.082107
Free energy at 298.15 K (Hartree): -439.124965
Heat capacity at 298.15 K (cal/mol K): 31.502
Atomization energy at 0 K (kcal/mol): -1754.1342660371
Atomization energy at 298.15 K (kcal/mol): -1764.8295294331
Atomization enthalpy at 298.15 K (kcal/mol): -1774.905441446
Atomization free energy at 298.15 K (kcal/mol): -1631.999679331