Molecule SMILES: N#CC1COC11COC1
Rotational constants A, B, C (GHz): 2.50046, 1.49351, 1.10484
Dipole moment mu (Debye): 3.3219
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1089.8808
Zero-point vibrational energy (Hartree): 0.124139
Internal energy at 0 K (Hartree): -437.850601
Internal energy at 298.15 K (Hartree): -437.842549
Enthalpy at 298.15 K (Hartree): -437.841605
Free energy at 298.15 K (Hartree): -437.884235
Heat capacity at 298.15 K (cal/mol K): 28.769
Atomization energy at 0 K (kcal/mol): -1603.309967851
Atomization energy at 298.15 K (kcal/mol): -1612.477874341
Atomization enthalpy at 298.15 K (kcal/mol): -1621.367794344
Atomization free energy at 298.15 K (kcal/mol): -1494.653019447