Molecule SMILES: CCC(C#C)N(C)C=O
Rotational constants A, B, C (GHz): 1.83808, 1.29834, 0.92593
Dipole moment mu (Debye): 3.6443
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1353.0998
Zero-point vibrational energy (Hartree): 0.167968
Internal energy at 0 K (Hartree): -403.140518
Internal energy at 298.15 K (Hartree): -403.129839
Enthalpy at 298.15 K (Hartree): -403.128894
Free energy at 298.15 K (Hartree): -403.176784
Heat capacity at 298.15 K (cal/mol K): 37.669
Atomization energy at 0 K (kcal/mol): -1921.226107539
Atomization energy at 298.15 K (kcal/mol): -1932.3003863711
Atomization enthalpy at 298.15 K (kcal/mol): -1943.561662885
Atomization free energy at 298.15 K (kcal/mol): -1787.7348629511