Molecule SMILES: CC1C(CCO)C1C#N
Rotational constants A, B, C (GHz): 2.10725, 1.32493, 0.99001
Dipole moment mu (Debye): 5.1853
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1277.2733
Zero-point vibrational energy (Hartree): 0.16995
Internal energy at 0 K (Hartree): -403.150108
Internal energy at 298.15 K (Hartree): -403.140083
Enthalpy at 298.15 K (Hartree): -403.139139
Free energy at 298.15 K (Hartree): -403.18593
Heat capacity at 298.15 K (cal/mol K): 35.924
Atomization energy at 0 K (kcal/mol): -1927.2439188491
Atomization energy at 298.15 K (kcal/mol): -1938.7285885671
Atomization enthalpy at 298.15 K (kcal/mol): -1949.99049259
Atomization free energy at 298.15 K (kcal/mol): -1793.474060265