Molecule SMILES: N#CCOC1CCC=C1
Rotational constants A, B, C (GHz): 4.52115, 0.80318, 0.76181
Dipole moment mu (Debye): 4.8589
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1503.4163
Zero-point vibrational energy (Hartree): 0.147814
Internal energy at 0 K (Hartree): -401.957818
Internal energy at 298.15 K (Hartree): -401.949129
Enthalpy at 298.15 K (Hartree): -401.948185
Free energy at 298.15 K (Hartree): -401.992619
Heat capacity at 298.15 K (cal/mol K): 31.059
Atomization energy at 0 K (kcal/mol): -1806.922833153
Atomization energy at 298.15 K (kcal/mol): -1817.468749407
Atomization enthalpy at 298.15 K (kcal/mol): -1827.54466142
Atomization free energy at 298.15 K (kcal/mol): -1685.883249652