Molecule SMILES: CC#CC1=CCOC1=N
Rotational constants A, B, C (GHz): 3.82151, 0.93841, 0.76057
Dipole moment mu (Debye): 2.9075
Isotropic polarizability alpha (Bohr^3): 87.33
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1469.4734
Zero-point vibrational energy (Hartree): 0.124017
Internal energy at 0 K (Hartree): -400.754735
Internal energy at 298.15 K (Hartree): -400.745962
Enthalpy at 298.15 K (Hartree): -400.745018
Free energy at 298.15 K (Hartree): -400.790176
Heat capacity at 298.15 K (cal/mol K): 30.819
Atomization energy at 0 K (kcal/mol): -1679.82904282
Atomization energy at 298.15 K (kcal/mol): -1688.5451428301
Atomization enthalpy at 298.15 K (kcal/mol): -1697.435062833
Atomization free energy at 298.15 K (kcal/mol): -1572.562026851