Molecule SMILES: CC(C#C)N(C)C=O
Rotational constants A, B, C (GHz): 3.30056, 1.31082, 1.19251
Dipole moment mu (Debye): 3.6334
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1078.1888
Zero-point vibrational energy (Hartree): 0.139631
Internal energy at 0 K (Hartree): -363.851631
Internal energy at 298.15 K (Hartree): -363.842329
Enthalpy at 298.15 K (Hartree): -363.841385
Free energy at 298.15 K (Hartree): -363.885851
Heat capacity at 298.15 K (cal/mol K): 32.712
Atomization energy at 0 K (kcal/mol): -1644.137585918
Atomization energy at 298.15 K (kcal/mol): -1653.4096589021
Atomization enthalpy at 298.15 K (kcal/mol): -1662.893202419
Atomization free energy at 298.15 K (kcal/mol): -1531.8605380931