Molecule SMILES: CC1CN(C1)C=O
Rotational constants A, B, C (GHz): 7.31115, 1.54713, 1.40089
Dipole moment mu (Debye): 4.3386
Isotropic polarizability alpha (Bohr^3): 63.33
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 879.5528
Zero-point vibrational energy (Hartree): 0.136847
Internal energy at 0 K (Hartree): -325.790782
Internal energy at 298.15 K (Hartree): -325.783318
Enthalpy at 298.15 K (Hartree): -325.782374
Free energy at 298.15 K (Hartree): -325.823431
Heat capacity at 298.15 K (cal/mol K): 25.699
Atomization energy at 0 K (kcal/mol): -1509.802341725
Atomization energy at 298.15 K (kcal/mol): -1519.338595998
Atomization enthalpy at 298.15 K (kcal/mol): -1528.229771019
Atomization free energy at 298.15 K (kcal/mol): -1405.6665956661