Molecule SMILES: N#CC1C=CC2COC12
Rotational constants A, B, C (GHz): 3.0187, 1.56436, 1.20409
Dipole moment mu (Debye): 5.5319
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1017.2867
Zero-point vibrational energy (Hartree): 0.126331
Internal energy at 0 K (Hartree): -400.748549
Internal energy at 298.15 K (Hartree): -400.741351
Enthalpy at 298.15 K (Hartree): -400.740407
Free energy at 298.15 K (Hartree): -400.780536
Heat capacity at 298.15 K (cal/mol K): 27.302
Atomization energy at 0 K (kcal/mol): -1675.9472721461
Atomization energy at 298.15 K (kcal/mol): -1685.6516988311
Atomization enthalpy at 298.15 K (kcal/mol): -1694.541618834
Atomization free energy at 298.15 K (kcal/mol): -1566.512840091