Molecule SMILES: CC(N)(CCCO)C#N
Rotational constants A, B, C (GHz): 3.3152, 0.70702, 0.6704
Dipole moment mu (Debye): 2.4661
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1731.0011
Zero-point vibrational energy (Hartree): 0.180926
Internal energy at 0 K (Hartree): -420.413939
Internal energy at 298.15 K (Hartree): -420.402934
Enthalpy at 298.15 K (Hartree): -420.401989
Free energy at 298.15 K (Hartree): -420.450387
Heat capacity at 298.15 K (cal/mol K): 39.315
Atomization energy at 0 K (kcal/mol): -1943.8534545701
Atomization energy at 298.15 K (kcal/mol): -1955.6110907031
Atomization enthalpy at 298.15 K (kcal/mol): -1967.465363222
Atomization free energy at 298.15 K (kcal/mol): -1803.482828815