Molecule SMILES: CC1(C)COCC1C#N
Rotational constants A, B, C (GHz): 2.194, 1.53232, 1.14343
Dipole moment mu (Debye): 3.0717
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1148.0356
Zero-point vibrational energy (Hartree): 0.171177
Internal energy at 0 K (Hartree): -403.174913
Internal energy at 298.15 K (Hartree): -403.165839
Enthalpy at 298.15 K (Hartree): -403.164895
Free energy at 298.15 K (Hartree): -403.209057
Heat capacity at 298.15 K (cal/mol K): 34.158
Atomization energy at 0 K (kcal/mol): -1942.8092795941
Atomization energy at 298.15 K (kcal/mol): -1954.890710371
Atomization enthalpy at 298.15 K (kcal/mol): -1966.152614394
Atomization free energy at 298.15 K (kcal/mol): -1807.986460908