Molecule SMILES: C1NC1C1(CO1)C1CN1
Rotational constants A, B, C (GHz): 3.19461, 1.2697, 1.07168
Dipole moment mu (Debye): 2.0565
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1170.1423
Zero-point vibrational energy (Hartree): 0.160169
Internal energy at 0 K (Hartree): -419.121402
Internal energy at 298.15 K (Hartree): -419.113028
Enthalpy at 298.15 K (Hartree): -419.112084
Free energy at 298.15 K (Hartree): -419.154905
Heat capacity at 298.15 K (cal/mol K): 31.56
Atomization energy at 0 K (kcal/mol): -1760.626474151
Atomization energy at 298.15 K (kcal/mol): -1772.257980975
Atomization enthalpy at 298.15 K (kcal/mol): -1782.926888993
Atomization free energy at 298.15 K (kcal/mol): -1631.778796163