Molecule SMILES: N#CC1C2COC1C=C2
Rotational constants A, B, C (GHz): 3.39603, 1.4918, 1.45191
Dipole moment mu (Debye): 4.4879
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 941.74
Zero-point vibrational energy (Hartree): 0.127016
Internal energy at 0 K (Hartree): -400.756045
Internal energy at 298.15 K (Hartree): -400.749311
Enthalpy at 298.15 K (Hartree): -400.748367
Free energy at 298.15 K (Hartree): -400.787069
Heat capacity at 298.15 K (cal/mol K): 26.928
Atomization energy at 0 K (kcal/mol): -1680.65107961
Atomization energy at 298.15 K (kcal/mol): -1690.646670471
Atomization enthalpy at 298.15 K (kcal/mol): -1699.536590474
Atomization free energy at 298.15 K (kcal/mol): -1570.612356388