Molecule SMILES: N#CC1=CCC2OC2C1
Rotational constants A, B, C (GHz): 3.8202, 1.18681, 0.98597
Dipole moment mu (Debye): 4.5404
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1161.498
Zero-point vibrational energy (Hartree): 0.125989
Internal energy at 0 K (Hartree): -400.766364
Internal energy at 298.15 K (Hartree): -400.758934
Enthalpy at 298.15 K (Hartree): -400.75799
Free energy at 298.15 K (Hartree): -400.79851
Heat capacity at 298.15 K (cal/mol K): 28.214
Atomization energy at 0 K (kcal/mol): -1687.126344981
Atomization energy at 298.15 K (kcal/mol): -1696.6851895781
Atomization enthalpy at 298.15 K (kcal/mol): -1705.575109581
Atomization free energy at 298.15 K (kcal/mol): -1577.7916868571