Molecule SMILES: CC1C2COC(=N)CN12
Rotational constants A, B, C (GHz): 2.50655, 1.56654, 1.44353
Dipole moment mu (Debye): 2.8587
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1023.5606
Zero-point vibrational energy (Hartree): 0.160745
Internal energy at 0 K (Hartree): -419.188893
Internal energy at 298.15 K (Hartree): -419.180623
Enthalpy at 298.15 K (Hartree): -419.179678
Free energy at 298.15 K (Hartree): -419.221775
Heat capacity at 298.15 K (cal/mol K): 31.394
Atomization energy at 0 K (kcal/mol): -1802.9776840701
Atomization energy at 298.15 K (kcal/mol): -1814.6744518301
Atomization enthalpy at 298.15 K (kcal/mol): -1825.3427323391
Atomization free energy at 298.15 K (kcal/mol): -1673.740322993