Molecule SMILES: N#CCC1=CC2CC1O2
Rotational constants A, B, C (GHz): 3.94329, 1.10589, 1.0217
Dipole moment mu (Debye): 2.8595
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1167.9801
Zero-point vibrational energy (Hartree): 0.125252
Internal energy at 0 K (Hartree): -400.711482
Internal energy at 298.15 K (Hartree): -400.704078
Enthalpy at 298.15 K (Hartree): -400.703134
Free energy at 298.15 K (Hartree): -400.744248
Heat capacity at 298.15 K (cal/mol K): 28.031
Atomization energy at 0 K (kcal/mol): -1652.687396043
Atomization energy at 298.15 K (kcal/mol): -1662.262555874
Atomization enthalpy at 298.15 K (kcal/mol): -1671.152475877
Atomization free energy at 298.15 K (kcal/mol): -1543.7417934991