Molecule SMILES: N#CC1=CC2CC2OC1
Rotational constants A, B, C (GHz): 3.99374, 1.19646, 1.01385
Dipole moment mu (Debye): 4.6712
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1141.7461
Zero-point vibrational energy (Hartree): 0.126138
Internal energy at 0 K (Hartree): -400.75088
Internal energy at 298.15 K (Hartree): -400.743533
Enthalpy at 298.15 K (Hartree): -400.742589
Free energy at 298.15 K (Hartree): -400.782757
Heat capacity at 298.15 K (cal/mol K): 28.408
Atomization energy at 0 K (kcal/mol): -1677.409995625
Atomization energy at 298.15 K (kcal/mol): -1687.0209234691
Atomization enthalpy at 298.15 K (kcal/mol): -1695.910843472
Atomization free energy at 298.15 K (kcal/mol): -1567.90653758