Molecule SMILES: COC1(CC1(C)O)C#N
Rotational constants A, B, C (GHz): 2.09936, 1.57135, 1.07385
Dipole moment mu (Debye): 3.7462
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1168.578
Zero-point vibrational energy (Hartree): 0.14409
Internal energy at 0 K (Hartree): -439.071313
Internal energy at 298.15 K (Hartree): -439.061336
Enthalpy at 298.15 K (Hartree): -439.060392
Free energy at 298.15 K (Hartree): -439.105766
Heat capacity at 298.15 K (cal/mol K): 36.176
Atomization energy at 0 K (kcal/mol): -1741.466114345
Atomization energy at 298.15 K (kcal/mol): -1751.2031714981
Atomization enthalpy at 298.15 K (kcal/mol): -1761.279083511
Atomization free energy at 298.15 K (kcal/mol): -1619.9521340401