Molecule SMILES: CC1CC2OC1C2C#N
Rotational constants A, B, C (GHz): 3.34332, 1.24629, 1.10682
Dipole moment mu (Debye): 4.99
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1142.4807
Zero-point vibrational energy (Hartree): 0.148966
Internal energy at 0 K (Hartree): -401.943799
Internal energy at 298.15 K (Hartree): -401.936025
Enthalpy at 298.15 K (Hartree): -401.935081
Free energy at 298.15 K (Hartree): -401.976009
Heat capacity at 298.15 K (cal/mol K): 30.103
Atomization energy at 0 K (kcal/mol): -1798.1257844821
Atomization energy at 298.15 K (kcal/mol): -1809.245871471
Atomization enthalpy at 298.15 K (kcal/mol): -1819.321783484
Atomization free energy at 298.15 K (kcal/mol): -1675.460325162