Molecule SMILES: CC(C)CC1OC1C#N
Rotational constants A, B, C (GHz): 2.95972, 0.88912, 0.78643
Dipole moment mu (Debye): 3.7479
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2961
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1522.6214
Zero-point vibrational energy (Hartree): 0.168825
Internal energy at 0 K (Hartree): -403.147655
Internal energy at 298.15 K (Hartree): -403.137739
Enthalpy at 298.15 K (Hartree): -403.136795
Free energy at 298.15 K (Hartree): -403.183208
Heat capacity at 298.15 K (cal/mol K): 35.709
Atomization energy at 0 K (kcal/mol): -1925.7046392721
Atomization energy at 298.15 K (kcal/mol): -1937.2577074711
Atomization enthalpy at 298.15 K (kcal/mol): -1948.519611494
Atomization free energy at 298.15 K (kcal/mol): -1791.765980767