Molecule SMILES: N#CC12OC1CC1OC21
Rotational constants A, B, C (GHz): 3.48224, 1.44836, 1.25383
Dipole moment mu (Debye): 4.4857
Isotropic polarizability alpha (Bohr^3): 65.66
HOMO energy (Hartree): -0.2873
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 977.8027
Zero-point vibrational energy (Hartree): 0.101244
Internal energy at 0 K (Hartree): -436.654689
Internal energy at 298.15 K (Hartree): -436.647871
Enthalpy at 298.15 K (Hartree): -436.646927
Free energy at 298.15 K (Hartree): -436.685949
Heat capacity at 298.15 K (cal/mol K): 26.343
Atomization energy at 0 K (kcal/mol): -1480.7160445571
Atomization energy at 298.15 K (kcal/mol): -1488.881191665
Atomization enthalpy at 298.15 K (kcal/mol): -1496.585119658
Atomization free energy at 298.15 K (kcal/mol): -1383.940351559