Molecule SMILES: CCC1=CCN(C1)C=O
Rotational constants A, B, C (GHz): 4.39729, 0.85656, 0.7579
Dipole moment mu (Debye): 4.5073
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1527.0742
Zero-point vibrational energy (Hartree): 0.17122
Internal energy at 0 K (Hartree): -403.192969
Internal energy at 298.15 K (Hartree): -403.183712
Enthalpy at 298.15 K (Hartree): -403.182768
Free energy at 298.15 K (Hartree): -403.227946
Heat capacity at 298.15 K (cal/mol K): 33.236
Atomization energy at 0 K (kcal/mol): -1954.139582098
Atomization energy at 298.15 K (kcal/mol): -1966.1061787281
Atomization enthalpy at 298.15 K (kcal/mol): -1977.368082751
Atomization free energy at 298.15 K (kcal/mol): -1819.839478409