Molecule SMILES: NC(C#N)C1(O)COC1
Rotational constants A, B, C (GHz): 2.49786, 1.30608, 1.12879
Dipole moment mu (Debye): 3.7603
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1132.8539
Zero-point vibrational energy (Hartree): 0.135536
Internal energy at 0 K (Hartree): -455.117066
Internal energy at 298.15 K (Hartree): -455.107876
Enthalpy at 298.15 K (Hartree): -455.106932
Free energy at 298.15 K (Hartree): -455.151331
Heat capacity at 298.15 K (cal/mol K): 33.137
Atomization energy at 0 K (kcal/mol): -1621.572362278
Atomization energy at 298.15 K (kcal/mol): -1630.914088761
Atomization enthalpy at 298.15 K (kcal/mol): -1640.397004769
Atomization free energy at 298.15 K (kcal/mol): -1506.317784248