Molecule SMILES: CC1CC(O)(CC#N)C1
Rotational constants A, B, C (GHz): 3.60799, 0.92263, 0.87749
Dipole moment mu (Debye): 3.3373
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1404.4006
Zero-point vibrational energy (Hartree): 0.16953
Internal energy at 0 K (Hartree): -403.162567
Internal energy at 298.15 K (Hartree): -403.153057
Enthalpy at 298.15 K (Hartree): -403.152113
Free energy at 298.15 K (Hartree): -403.19709
Heat capacity at 298.15 K (cal/mol K): 35.648
Atomization energy at 0 K (kcal/mol): -1935.0620534801
Atomization energy at 298.15 K (kcal/mol): -1946.869890333
Atomization enthalpy at 298.15 K (kcal/mol): -1958.131794356
Atomization free energy at 298.15 K (kcal/mol): -1800.477060705