Molecule SMILES: N#CC1=CC2OC2C1
Rotational constants A, B, C (GHz): 6.22992, 1.42704, 1.26953
Dipole moment mu (Debye): 3.9018
Isotropic polarizability alpha (Bohr^3): 65.67
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 903.0867
Zero-point vibrational energy (Hartree): 0.096755
Internal energy at 0 K (Hartree): -361.465433
Internal energy at 298.15 K (Hartree): -361.459151
Enthalpy at 298.15 K (Hartree): -361.458207
Free energy at 298.15 K (Hartree): -361.495936
Heat capacity at 298.15 K (cal/mol K): 23.705
Atomization energy at 0 K (kcal/mol): -1402.480104964
Atomization energy at 298.15 K (kcal/mol): -1410.0930441521
Atomization enthalpy at 298.15 K (kcal/mol): -1417.204603649
Atomization free energy at 298.15 K (kcal/mol): -1314.61252973