Molecule SMILES: N#CC12OC3CC1OC23
Rotational constants A, B, C (GHz): 3.44736, 1.61903, 1.39835
Dipole moment mu (Debye): 4.133
Isotropic polarizability alpha (Bohr^3): 65.6
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 906.3247
Zero-point vibrational energy (Hartree): 0.102185
Internal energy at 0 K (Hartree): -436.635628
Internal energy at 298.15 K (Hartree): -436.629339
Enthalpy at 298.15 K (Hartree): -436.628395
Free energy at 298.15 K (Hartree): -436.666343
Heat capacity at 298.15 K (cal/mol K): 25.085
Atomization energy at 0 K (kcal/mol): -1468.755095508
Atomization energy at 298.15 K (kcal/mol): -1477.252194877
Atomization enthalpy at 298.15 K (kcal/mol): -1484.95612287
Atomization free energy at 298.15 K (kcal/mol): -1371.637410105