Molecule SMILES: CC1(C)CC(=O)C1C#N
Rotational constants A, B, C (GHz): 1.90399, 1.65064, 1.10829
Dipole moment mu (Debye): 5.3076
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1153.6111
Zero-point vibrational energy (Hartree): 0.145241
Internal energy at 0 K (Hartree): -401.979766
Internal energy at 298.15 K (Hartree): -401.970523
Enthalpy at 298.15 K (Hartree): -401.969579
Free energy at 298.15 K (Hartree): -402.013778
Heat capacity at 298.15 K (cal/mol K): 34.193
Atomization energy at 0 K (kcal/mol): -1820.6954006851
Atomization energy at 298.15 K (kcal/mol): -1830.8936769531
Atomization enthalpy at 298.15 K (kcal/mol): -1840.969588966
Atomization free energy at 298.15 K (kcal/mol): -1699.1607125831