Molecule SMILES: CC1CC(O)C1(N)C#N
Rotational constants A, B, C (GHz): 1.78119, 1.64961, 1.14655
Dipole moment mu (Debye): 5.0192
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1164.0517
Zero-point vibrational energy (Hartree): 0.158394
Internal energy at 0 K (Hartree): -419.202768
Internal energy at 298.15 K (Hartree): -419.193058
Enthalpy at 298.15 K (Hartree): -419.192113
Free energy at 298.15 K (Hartree): -419.236822
Heat capacity at 298.15 K (cal/mol K): 36.216
Atomization energy at 0 K (kcal/mol): -1811.6843714451
Atomization energy at 298.15 K (kcal/mol): -1822.477526245
Atomization enthalpy at 298.15 K (kcal/mol): -1833.1458067541
Atomization free energy at 298.15 K (kcal/mol): -1683.1824509161