Molecule SMILES: N#CC1C=CC2OCC12
Rotational constants A, B, C (GHz): 3.08387, 1.49366, 1.17195
Dipole moment mu (Debye): 3.7029
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1030.0333
Zero-point vibrational energy (Hartree): 0.126389
Internal energy at 0 K (Hartree): -400.74821
Internal energy at 298.15 K (Hartree): -400.741002
Enthalpy at 298.15 K (Hartree): -400.740058
Free energy at 298.15 K (Hartree): -400.780241
Heat capacity at 298.15 K (cal/mol K): 27.335
Atomization energy at 0 K (kcal/mol): -1675.734546595
Atomization energy at 298.15 K (kcal/mol): -1685.43269819
Atomization enthalpy at 298.15 K (kcal/mol): -1694.322618193
Atomization free energy at 298.15 K (kcal/mol): -1566.327724936