Molecule SMILES: CC12N=COC1C2C#C
Rotational constants A, B, C (GHz): 2.51551, 1.69028, 1.36675
Dipole moment mu (Debye): 1.4379
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 994.6205
Zero-point vibrational energy (Hartree): 0.123439
Internal energy at 0 K (Hartree): -400.712434
Internal energy at 298.15 K (Hartree): -400.704455
Enthalpy at 298.15 K (Hartree): -400.703511
Free energy at 298.15 K (Hartree): -400.744693
Heat capacity at 298.15 K (cal/mol K): 30.546
Atomization energy at 0 K (kcal/mol): -1653.284784611
Atomization energy at 298.15 K (kcal/mol): -1662.499126767
Atomization enthalpy at 298.15 K (kcal/mol): -1671.38904677
Atomization free energy at 298.15 K (kcal/mol): -1544.021035004