Molecule SMILES: CC12CN1C=C(C2)C=O
Rotational constants A, B, C (GHz): 3.76964, 1.12262, 0.96688
Dipole moment mu (Debye): 2.8937
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 1235.1883
Zero-point vibrational energy (Hartree): 0.147446
Internal energy at 0 K (Hartree): -401.953006
Internal energy at 298.15 K (Hartree): -401.944831
Enthalpy at 298.15 K (Hartree): -401.943887
Free energy at 298.15 K (Hartree): -401.985685
Heat capacity at 298.15 K (cal/mol K): 31.157
Atomization energy at 0 K (kcal/mol): -1803.9032598451
Atomization energy at 298.15 K (kcal/mol): -1814.7717157251
Atomization enthalpy at 298.15 K (kcal/mol): -1824.847627738
Atomization free energy at 298.15 K (kcal/mol): -1681.532102246