Molecule SMILES: C(C1CO1)C12CN(C1)C2
Rotational constants A, B, C (GHz): 4.2968, 0.98535, 0.94347
Dipole moment mu (Debye): 3.0782
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1310.4924
Zero-point vibrational energy (Hartree): 0.171814
Internal energy at 0 K (Hartree): -403.041978
Internal energy at 298.15 K (Hartree): -403.033977
Enthalpy at 298.15 K (Hartree): -403.033033
Free energy at 298.15 K (Hartree): -403.07554
Heat capacity at 298.15 K (cal/mol K): 30.625
Atomization energy at 0 K (kcal/mol): -1859.391370679
Atomization energy at 298.15 K (kcal/mol): -1872.146118613
Atomization enthalpy at 298.15 K (kcal/mol): -1883.408022636
Atomization free energy at 298.15 K (kcal/mol): -1724.203341755