Molecule SMILES: NC1(COC1=N)C1CN1
Rotational constants A, B, C (GHz): 2.84491, 1.28749, 1.16255
Dipole moment mu (Debye): 1.9482
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1126.0094
Zero-point vibrational energy (Hartree): 0.149197
Internal energy at 0 K (Hartree): -435.222128
Internal energy at 298.15 K (Hartree): -435.213595
Enthalpy at 298.15 K (Hartree): -435.212651
Free energy at 298.15 K (Hartree): -435.255533
Heat capacity at 298.15 K (cal/mol K): 31.947
Atomization energy at 0 K (kcal/mol): -1675.228774341
Atomization energy at 298.15 K (kcal/mol): -1685.871326981
Atomization enthalpy at 298.15 K (kcal/mol): -1695.947238994
Atomization free energy at 298.15 K (kcal/mol): -1552.696974438