Molecule SMILES: COC1(CC1)C(C)C#N
Rotational constants A, B, C (GHz): 2.00956, 1.38883, 1.24496
Dipole moment mu (Debye): 3.0073
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1175.9141
Zero-point vibrational energy (Hartree): 0.168746
Internal energy at 0 K (Hartree): -403.141479
Internal energy at 298.15 K (Hartree): -403.131431
Enthalpy at 298.15 K (Hartree): -403.130487
Free energy at 298.15 K (Hartree): -403.176571
Heat capacity at 298.15 K (cal/mol K): 36.337
Atomization energy at 0 K (kcal/mol): -1921.8291436881
Atomization energy at 298.15 K (kcal/mol): -1933.2993806991
Atomization enthalpy at 298.15 K (kcal/mol): -1944.561284722
Atomization free energy at 298.15 K (kcal/mol): -1787.6012035341