Molecule SMILES: N#CC1=CC2CC1O2
Rotational constants A, B, C (GHz): 5.64945, 1.53347, 1.45724
Dipole moment mu (Debye): 4.2024
Isotropic polarizability alpha (Bohr^3): 65.61
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.063
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 844.9111
Zero-point vibrational energy (Hartree): 0.097237
Internal energy at 0 K (Hartree): -361.427474
Internal energy at 298.15 K (Hartree): -361.421526
Enthalpy at 298.15 K (Hartree): -361.420582
Free energy at 298.15 K (Hartree): -361.457632
Heat capacity at 298.15 K (cal/mol K): 22.96
Atomization energy at 0 K (kcal/mol): -1378.660490833
Atomization energy at 298.15 K (kcal/mol): -1386.483018027
Atomization enthalpy at 298.15 K (kcal/mol): -1393.594577524
Atomization free energy at 298.15 K (kcal/mol): -1290.576424994