Molecule SMILES: N#CC1CC=C2COC12
Rotational constants A, B, C (GHz): 2.51534, 1.7416, 1.29394
Dipole moment mu (Debye): 4.6926
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 992.0258
Zero-point vibrational energy (Hartree): 0.125747
Internal energy at 0 K (Hartree): -400.722889
Internal energy at 298.15 K (Hartree): -400.71554
Enthalpy at 298.15 K (Hartree): -400.714596
Free energy at 298.15 K (Hartree): -400.754939
Heat capacity at 298.15 K (cal/mol K): 27.842
Atomization energy at 0 K (kcal/mol): -1659.845391206
Atomization energy at 298.15 K (kcal/mol): -1669.455064032
Atomization enthalpy at 298.15 K (kcal/mol): -1678.344984035
Atomization free energy at 298.15 K (kcal/mol): -1550.450492218