Molecule SMILES: CCCN1CC1C=O
Rotational constants A, B, C (GHz): 4.55089, 0.93973, 0.83056
Dipole moment mu (Debye): 3.0036
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1399.1681
Zero-point vibrational energy (Hartree): 0.163585
Internal energy at 0 K (Hartree): -365.042499
Internal energy at 298.15 K (Hartree): -365.03349
Enthalpy at 298.15 K (Hartree): -365.032546
Free energy at 298.15 K (Hartree): -365.076819
Heat capacity at 298.15 K (cal/mol K): 31.876
Atomization energy at 0 K (kcal/mol): -1763.566353816
Atomization energy at 298.15 K (kcal/mol): -1774.799392425
Atomization enthalpy at 298.15 K (kcal/mol): -1785.468927952
Atomization free energy at 298.15 K (kcal/mol): -1637.981095119