Molecule SMILES: N#CC1=CC2COC2C1
Rotational constants A, B, C (GHz): 4.37667, 1.10288, 1.00326
Dipole moment mu (Debye): 4.3328
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1167.0703
Zero-point vibrational energy (Hartree): 0.126354
Internal energy at 0 K (Hartree): -400.759618
Internal energy at 298.15 K (Hartree): -400.752389
Enthalpy at 298.15 K (Hartree): -400.751444
Free energy at 298.15 K (Hartree): -400.791625
Heat capacity at 298.15 K (cal/mol K): 27.414
Atomization energy at 0 K (kcal/mol): -1682.893169267
Atomization energy at 298.15 K (kcal/mol): -1692.5781431731
Atomization enthalpy at 298.15 K (kcal/mol): -1701.467435667
Atomization free energy at 298.15 K (kcal/mol): -1573.471287392