Molecule SMILES: CN=C1C=C(CO1)C#C
Rotational constants A, B, C (GHz): 6.33134, 0.87046, 0.77261
Dipole moment mu (Debye): 2.4899
Isotropic polarizability alpha (Bohr^3): 91.43
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1431.3811
Zero-point vibrational energy (Hartree): 0.123044
Internal energy at 0 K (Hartree): -400.739951
Internal energy at 298.15 K (Hartree): -400.731139
Enthalpy at 298.15 K (Hartree): -400.730195
Free energy at 298.15 K (Hartree): -400.774579
Heat capacity at 298.15 K (cal/mol K): 31.422
Atomization energy at 0 K (kcal/mol): -1670.551949764
Atomization energy at 298.15 K (kcal/mol): -1679.243576923
Atomization enthalpy at 298.15 K (kcal/mol): -1688.133496926
Atomization free energy at 298.15 K (kcal/mol): -1562.774768978