Molecule SMILES: CC1(C)C(CO)C1C#N
Rotational constants A, B, C (GHz): 1.98351, 1.36395, 1.03468
Dipole moment mu (Debye): 3.9911
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1261.5726
Zero-point vibrational energy (Hartree): 0.169178
Internal energy at 0 K (Hartree): -403.156529
Internal energy at 298.15 K (Hartree): -403.146363
Enthalpy at 298.15 K (Hartree): -403.145419
Free energy at 298.15 K (Hartree): -403.19157
Heat capacity at 298.15 K (cal/mol K): 37.037
Atomization energy at 0 K (kcal/mol): -1931.273154138
Atomization energy at 298.15 K (kcal/mol): -1942.6693450871
Atomization enthalpy at 298.15 K (kcal/mol): -1953.93124911
Atomization free energy at 298.15 K (kcal/mol): -1797.0132110251