Molecule SMILES: COC1C(C#N)C1(C)C
Rotational constants A, B, C (GHz): 1.9499, 1.46449, 1.08185
Dipole moment mu (Debye): 4.2209
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1237.5599
Zero-point vibrational energy (Hartree): 0.168328
Internal energy at 0 K (Hartree): -403.148997
Internal energy at 298.15 K (Hartree): -403.13875
Enthalpy at 298.15 K (Hartree): -403.137805
Free energy at 298.15 K (Hartree): -403.183866
Heat capacity at 298.15 K (cal/mol K): 36.874
Atomization energy at 0 K (kcal/mol): -1926.5467563501
Atomization energy at 298.15 K (kcal/mol): -1937.89211907
Atomization enthalpy at 298.15 K (kcal/mol): -1949.153395584
Atomization free energy at 298.15 K (kcal/mol): -1792.178881689