Molecule SMILES: CC(C)C1(CC#N)CO1
Rotational constants A, B, C (GHz): 2.17483, 1.22819, 1.04497
Dipole moment mu (Debye): 2.3499
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2818
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1270.6734
Zero-point vibrational energy (Hartree): 0.169084
Internal energy at 0 K (Hartree): -403.15079
Internal energy at 298.15 K (Hartree): -403.140987
Enthalpy at 298.15 K (Hartree): -403.140043
Free energy at 298.15 K (Hartree): -403.186093
Heat capacity at 298.15 K (cal/mol K): 35.905
Atomization energy at 0 K (kcal/mol): -1927.671879987
Atomization energy at 298.15 K (kcal/mol): -1939.2958567031
Atomization enthalpy at 298.15 K (kcal/mol): -1950.557760726
Atomization free energy at 298.15 K (kcal/mol): -1793.5763442321