Molecule SMILES: N#CC1C=CC2CC1O2
Rotational constants A, B, C (GHz): 3.42088, 1.44539, 1.2655
Dipole moment mu (Debye): 5.224
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1002.4758
Zero-point vibrational energy (Hartree): 0.126541
Internal energy at 0 K (Hartree): -400.741178
Internal energy at 298.15 K (Hartree): -400.734252
Enthalpy at 298.15 K (Hartree): -400.733308
Free energy at 298.15 K (Hartree): -400.772595
Heat capacity at 298.15 K (cal/mol K): 27.284
Atomization energy at 0 K (kcal/mol): -1671.321903307
Atomization energy at 298.15 K (kcal/mol): -1681.1970124401
Atomization enthalpy at 298.15 K (kcal/mol): -1690.086932443
Atomization free energy at 298.15 K (kcal/mol): -1561.5297911221