Molecule SMILES: NC1COCOC1C#N
Rotational constants A, B, C (GHz): 2.14632, 1.71066, 1.22819
Dipole moment mu (Debye): 2.9773
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1046.8225
Zero-point vibrational energy (Hartree): 0.137969
Internal energy at 0 K (Hartree): -455.142888
Internal energy at 298.15 K (Hartree): -455.134705
Enthalpy at 298.15 K (Hartree): -455.133761
Free energy at 298.15 K (Hartree): -455.175543
Heat capacity at 298.15 K (cal/mol K): 30.781
Atomization energy at 0 K (kcal/mol): -1637.7758996761
Atomization energy at 298.15 K (kcal/mol): -1647.749527722
Atomization enthalpy at 298.15 K (kcal/mol): -1657.23244373
Atomization free energy at 298.15 K (kcal/mol): -1521.511032156