Molecule SMILES: N#CC12OC1C1OC21
Rotational constants A, B, C (GHz): 5.44231, 1.70947, 1.53499
Dipole moment mu (Debye): 3.954
Isotropic polarizability alpha (Bohr^3): 55.64
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 775.4534
Zero-point vibrational energy (Hartree): 0.070907
Internal energy at 0 K (Hartree): -397.300813
Internal energy at 298.15 K (Hartree): -397.294823
Enthalpy at 298.15 K (Hartree): -397.293879
Free energy at 298.15 K (Hartree): -397.330946
Heat capacity at 298.15 K (cal/mol K): 22.625
Atomization energy at 0 K (kcal/mol): -1162.846340535
Atomization energy at 298.15 K (kcal/mol): -1168.864779354
Atomization enthalpy at 298.15 K (kcal/mol): -1174.790346841
Atomization free energy at 298.15 K (kcal/mol): -1087.861525071