Molecule SMILES: CC1C2(C)COC12C#N
Rotational constants A, B, C (GHz): 2.11333, 1.47263, 1.30464
Dipole moment mu (Debye): 4.8853
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1111.5409
Zero-point vibrational energy (Hartree): 0.146321
Internal energy at 0 K (Hartree): -401.927253
Internal energy at 298.15 K (Hartree): -401.918279
Enthalpy at 298.15 K (Hartree): -401.917335
Free energy at 298.15 K (Hartree): -401.960678
Heat capacity at 298.15 K (cal/mol K): 33.114
Atomization energy at 0 K (kcal/mol): -1787.7430205681
Atomization energy at 298.15 K (kcal/mol): -1798.1100967571
Atomization enthalpy at 298.15 K (kcal/mol): -1808.18600877
Atomization free energy at 298.15 K (kcal/mol): -1665.839984683