Molecule SMILES: C1CC=CCN(C1)C=O
Rotational constants A, B, C (GHz): 2.78631, 1.30031, 0.9986
Dipole moment mu (Debye): 3.9901
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1224.3845
Zero-point vibrational energy (Hartree): 0.173338
Internal energy at 0 K (Hartree): -403.184184
Internal energy at 298.15 K (Hartree): -403.175805
Enthalpy at 298.15 K (Hartree): -403.174861
Free energy at 298.15 K (Hartree): -403.217869
Heat capacity at 298.15 K (cal/mol K): 31.694
Atomization energy at 0 K (kcal/mol): -1948.626915533
Atomization energy at 298.15 K (kcal/mol): -1961.1444650651
Atomization enthalpy at 298.15 K (kcal/mol): -1972.406369088
Atomization free energy at 298.15 K (kcal/mol): -1813.516070216