Molecule SMILES: N#CC1C2OC2C2OC12
Rotational constants A, B, C (GHz): 3.0679, 1.65378, 1.3318
Dipole moment mu (Debye): 6.2039
Isotropic polarizability alpha (Bohr^3): 64.12
HOMO energy (Hartree): -0.2856
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 931.1065
Zero-point vibrational energy (Hartree): 0.101686
Internal energy at 0 K (Hartree): -436.649457
Internal energy at 298.15 K (Hartree): -436.642717
Enthalpy at 298.15 K (Hartree): -436.641772
Free energy at 298.15 K (Hartree): -436.68085
Heat capacity at 298.15 K (cal/mol K): 25.775
Atomization energy at 0 K (kcal/mol): -1477.432917469
Atomization energy at 298.15 K (kcal/mol): -1485.647010279
Atomization enthalpy at 298.15 K (kcal/mol): -1493.350310763
Atomization free energy at 298.15 K (kcal/mol): -1380.740683168