Molecule SMILES: CC1C(O)C1(CO)C#N
Rotational constants A, B, C (GHz): 1.92456, 1.4612, 1.13198
Dipole moment mu (Debye): 6.1463
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1171.7345
Zero-point vibrational energy (Hartree): 0.14611
Internal energy at 0 K (Hartree): -439.075848
Internal energy at 298.15 K (Hartree): -439.066049
Enthalpy at 298.15 K (Hartree): -439.065105
Free energy at 298.15 K (Hartree): -439.110295
Heat capacity at 298.15 K (cal/mol K): 35.509
Atomization energy at 0 K (kcal/mol): -1744.3118676601
Atomization energy at 298.15 K (kcal/mol): -1754.1606214151
Atomization enthalpy at 298.15 K (kcal/mol): -1764.236533428
Atomization free energy at 298.15 K (kcal/mol): -1622.794122301