Molecule SMILES: CC12C3OC1C3C2C#N
Rotational constants A, B, C (GHz): 3.18231, 1.43956, 1.2033
Dipole moment mu (Debye): 3.1179
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1032.2652
Zero-point vibrational energy (Hartree): 0.123687
Internal energy at 0 K (Hartree): -400.6727
Internal energy at 298.15 K (Hartree): -400.665194
Enthalpy at 298.15 K (Hartree): -400.66425
Free energy at 298.15 K (Hartree): -400.704675
Heat capacity at 298.15 K (cal/mol K): 28.821
Atomization energy at 0 K (kcal/mol): -1628.3513420051
Atomization energy at 298.15 K (kcal/mol): -1637.862495918
Atomization enthalpy at 298.15 K (kcal/mol): -1646.752415921
Atomization free energy at 298.15 K (kcal/mol): -1518.909379842