Molecule SMILES: N#CC12COCCC1N2
Rotational constants A, B, C (GHz): 3.24133, 1.32583, 1.13716
Dipole moment mu (Debye): 4.7761
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1089.2211
Zero-point vibrational energy (Hartree): 0.138714
Internal energy at 0 K (Hartree): -417.998161
Internal energy at 298.15 K (Hartree): -417.990597
Enthalpy at 298.15 K (Hartree): -417.989653
Free energy at 298.15 K (Hartree): -418.030249
Heat capacity at 298.15 K (cal/mol K): 29.012
Atomization energy at 0 K (kcal/mol): -1683.634257396
Atomization energy at 298.15 K (kcal/mol): -1693.996941022
Atomization enthalpy at 298.15 K (kcal/mol): -1703.47985703
Atomization free energy at 298.15 K (kcal/mol): -1567.269615945