Molecule SMILES: C#CC1C=CCOC=N1
Rotational constants A, B, C (GHz): 2.50009, 1.53207, 1.34272
Dipole moment mu (Debye): 2.1323
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1019.7759
Zero-point vibrational energy (Hartree): 0.124654
Internal energy at 0 K (Hartree): -400.699999
Internal energy at 298.15 K (Hartree): -400.691998
Enthalpy at 298.15 K (Hartree): -400.691054
Free energy at 298.15 K (Hartree): -400.732678
Heat capacity at 298.15 K (cal/mol K): 30.174
Atomization energy at 0 K (kcal/mol): -1645.4817101961
Atomization energy at 298.15 K (kcal/mol): -1654.6822471541
Atomization enthalpy at 298.15 K (kcal/mol): -1663.572167157
Atomization free energy at 298.15 K (kcal/mol): -1536.4815143691