Molecule SMILES: CC1C=CCOC1C#N
Rotational constants A, B, C (GHz): 2.7998, 1.41705, 1.07112
Dipole moment mu (Debye): 4.6542
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1136.1504
Zero-point vibrational energy (Hartree): 0.148193
Internal energy at 0 K (Hartree): -401.965463
Internal energy at 298.15 K (Hartree): -401.95708
Enthalpy at 298.15 K (Hartree): -401.956136
Free energy at 298.15 K (Hartree): -401.998361
Heat capacity at 298.15 K (cal/mol K): 31.53
Atomization energy at 0 K (kcal/mol): -1811.7201394581
Atomization energy at 298.15 K (kcal/mol): -1822.4580734661
Atomization enthalpy at 298.15 K (kcal/mol): -1832.533985479
Atomization free energy at 298.15 K (kcal/mol): -1689.48640633