Molecule SMILES: OC12CC(C1)C2(O)C#N
Rotational constants A, B, C (GHz): 2.45949, 1.51872, 1.46057
Dipole moment mu (Debye): 3.7749
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 986.2985
Zero-point vibrational energy (Hartree): 0.12362
Internal energy at 0 K (Hartree): -437.843048
Internal energy at 298.15 K (Hartree): -437.834961
Enthalpy at 298.15 K (Hartree): -437.834017
Free energy at 298.15 K (Hartree): -437.875214
Heat capacity at 298.15 K (cal/mol K): 31.483
Atomization energy at 0 K (kcal/mol): -1598.5703923741
Atomization energy at 298.15 K (kcal/mol): -1607.7163360491
Atomization enthalpy at 298.15 K (kcal/mol): -1616.606256052
Atomization free energy at 298.15 K (kcal/mol): -1488.9922607581