Molecule SMILES: CC1C(NC1C#N)C=O
Rotational constants A, B, C (GHz): 3.20652, 1.11054, 0.90934
Dipole moment mu (Debye): 4.1611
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1257.2117
Zero-point vibrational energy (Hartree): 0.135278
Internal energy at 0 K (Hartree): -418.007185
Internal energy at 298.15 K (Hartree): -417.998262
Enthalpy at 298.15 K (Hartree): -417.997318
Free energy at 298.15 K (Hartree): -418.041375
Heat capacity at 298.15 K (cal/mol K): 31.757
Atomization energy at 0 K (kcal/mol): -1689.296898612
Atomization energy at 298.15 K (kcal/mol): -1698.8067975071
Atomization enthalpy at 298.15 K (kcal/mol): -1708.289713515
Atomization free energy at 298.15 K (kcal/mol): -1574.2512810791