Molecule SMILES: CC(C)CC1(CO1)C#N
Rotational constants A, B, C (GHz): 2.35115, 1.12798, 0.96927
Dipole moment mu (Debye): 3.6695
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2967
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1341.5102
Zero-point vibrational energy (Hartree): 0.168633
Internal energy at 0 K (Hartree): -403.147567
Internal energy at 298.15 K (Hartree): -403.137641
Enthalpy at 298.15 K (Hartree): -403.136697
Free energy at 298.15 K (Hartree): -403.182774
Heat capacity at 298.15 K (cal/mol K): 36.079
Atomization energy at 0 K (kcal/mol): -1925.64941848
Atomization energy at 298.15 K (kcal/mol): -1937.1962115891
Atomization enthalpy at 298.15 K (kcal/mol): -1948.458115612
Atomization free energy at 298.15 K (kcal/mol): -1791.4936418611