Molecule SMILES: CC1=C(C)C(OC1)C#N
Rotational constants A, B, C (GHz): 2.52352, 1.35504, 1.01902
Dipole moment mu (Debye): 4.7845
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1209.3944
Zero-point vibrational energy (Hartree): 0.146381
Internal energy at 0 K (Hartree): -401.976334
Internal energy at 298.15 K (Hartree): -401.966985
Enthalpy at 298.15 K (Hartree): -401.966041
Free energy at 298.15 K (Hartree): -402.010768
Heat capacity at 298.15 K (cal/mol K): 33.203
Atomization energy at 0 K (kcal/mol): -1818.5417897971
Atomization energy at 298.15 K (kcal/mol): -1828.6735501111
Atomization enthalpy at 298.15 K (kcal/mol): -1838.749462124
Atomization free energy at 298.15 K (kcal/mol): -1697.271910493