Molecule SMILES: N#CC12OC3COC1C23
Rotational constants A, B, C (GHz): 4.33839, 1.37164, 1.24747
Dipole moment mu (Debye): 4.9766
Isotropic polarizability alpha (Bohr^3): 66.89
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 972.0323
Zero-point vibrational energy (Hartree): 0.101976
Internal energy at 0 K (Hartree): -436.640469
Internal energy at 298.15 K (Hartree): -436.633915
Enthalpy at 298.15 K (Hartree): -436.632971
Free energy at 298.15 K (Hartree): -436.671488
Heat capacity at 298.15 K (cal/mol K): 25.501
Atomization energy at 0 K (kcal/mol): -1471.792866577
Atomization energy at 298.15 K (kcal/mol): -1480.123676061
Atomization enthalpy at 298.15 K (kcal/mol): -1487.827604054
Atomization free energy at 298.15 K (kcal/mol): -1374.86594391