Molecule SMILES: N#CC1=CC2CC1CO2
Rotational constants A, B, C (GHz): 3.76116, 1.28894, 1.22568
Dipole moment mu (Debye): 3.7073
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1036.6611
Zero-point vibrational energy (Hartree): 0.127423
Internal energy at 0 K (Hartree): -400.764292
Internal energy at 298.15 K (Hartree): -400.757561
Enthalpy at 298.15 K (Hartree): -400.756617
Free energy at 298.15 K (Hartree): -400.795503
Heat capacity at 298.15 K (cal/mol K): 26.747
Atomization energy at 0 K (kcal/mol): -1685.826146333
Atomization energy at 298.15 K (kcal/mol): -1695.8236197211
Atomization enthalpy at 298.15 K (kcal/mol): -1704.713539724
Atomization free energy at 298.15 K (kcal/mol): -1575.904767294