Molecule SMILES: N#CC1CCOCC=C1
Rotational constants A, B, C (GHz): 3.32947, 1.14097, 0.89665
Dipole moment mu (Debye): 3.9287
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1265.3944
Zero-point vibrational energy (Hartree): 0.149215
Internal energy at 0 K (Hartree): -401.958839
Internal energy at 298.15 K (Hartree): -401.950639
Enthalpy at 298.15 K (Hartree): -401.949695
Free energy at 298.15 K (Hartree): -401.992315
Heat capacity at 298.15 K (cal/mol K): 30.646
Atomization energy at 0 K (kcal/mol): -1807.563519842
Atomization energy at 298.15 K (kcal/mol): -1818.4162879971
Atomization enthalpy at 298.15 K (kcal/mol): -1828.49220001
Atomization free energy at 298.15 K (kcal/mol): -1685.692486916