Molecule SMILES: CC(C)C(O)C(N)C#N
Rotational constants A, B, C (GHz): 2.68007, 1.00592, 0.87622
Dipole moment mu (Debye): 5.5285
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1416.9864
Zero-point vibrational energy (Hartree): 0.180489
Internal energy at 0 K (Hartree): -420.412077
Internal energy at 298.15 K (Hartree): -420.401038
Enthalpy at 298.15 K (Hartree): -420.400094
Free energy at 298.15 K (Hartree): -420.448322
Heat capacity at 298.15 K (cal/mol K): 39.801
Atomization energy at 0 K (kcal/mol): -1942.6850328121
Atomization energy at 298.15 K (kcal/mol): -1954.4213336391
Atomization enthalpy at 298.15 K (kcal/mol): -1966.2762336671
Atomization free energy at 298.15 K (kcal/mol): -1802.1870227301