Molecule SMILES: N=C1CC=CC(O1)C#C
Rotational constants A, B, C (GHz): 2.58175, 1.46111, 1.1633
Dipole moment mu (Debye): 2.9843
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1088.2069
Zero-point vibrational energy (Hartree): 0.12391
Internal energy at 0 K (Hartree): -400.723519
Internal energy at 298.15 K (Hartree): -400.715321
Enthalpy at 298.15 K (Hartree): -400.714377
Free energy at 298.15 K (Hartree): -400.757167
Heat capacity at 298.15 K (cal/mol K): 30.67
Atomization energy at 0 K (kcal/mol): -1660.240721876
Atomization energy at 298.15 K (kcal/mol): -1669.3176395611
Atomization enthalpy at 298.15 K (kcal/mol): -1678.207559564
Atomization free energy at 298.15 K (kcal/mol): -1551.84858227