Molecule SMILES: CC(C)(CO)C(N)C#N
Rotational constants A, B, C (GHz): 2.68035, 1.10443, 0.96054
Dipole moment mu (Debye): 3.8225
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1305.5059
Zero-point vibrational energy (Hartree): 0.1806
Internal energy at 0 K (Hartree): -420.413479
Internal energy at 298.15 K (Hartree): -420.402507
Enthalpy at 298.15 K (Hartree): -420.401563
Free energy at 298.15 K (Hartree): -420.448962
Heat capacity at 298.15 K (cal/mol K): 40.003
Atomization energy at 0 K (kcal/mol): -1943.5648004301
Atomization energy at 298.15 K (kcal/mol): -1955.34314436
Atomization enthalpy at 298.15 K (kcal/mol): -1967.1980443881
Atomization free energy at 298.15 K (kcal/mol): -1802.58862849