Molecule SMILES: CN(C)C(CC#C)C=O
Rotational constants A, B, C (GHz): 2.63419, 1.01471, 0.8861
Dipole moment mu (Debye): 1.5924
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 1404.246
Zero-point vibrational energy (Hartree): 0.166661
Internal energy at 0 K (Hartree): -403.101729
Internal energy at 298.15 K (Hartree): -403.090982
Enthalpy at 298.15 K (Hartree): -403.090038
Free energy at 298.15 K (Hartree): -403.137765
Heat capacity at 298.15 K (cal/mol K): 38.048
Atomization energy at 0 K (kcal/mol): -1896.885660938
Atomization energy at 298.15 K (kcal/mol): -1907.9172691581
Atomization enthalpy at 298.15 K (kcal/mol): -1919.179173181
Atomization free energy at 298.15 K (kcal/mol): -1763.25008928