Molecule SMILES: CCC1=CCCN1C=O
Rotational constants A, B, C (GHz): 1.90793, 1.60969, 0.94448
Dipole moment mu (Debye): 3.648
Isotropic polarizability alpha (Bohr^3): 85.03
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1280.0391
Zero-point vibrational energy (Hartree): 0.171605
Internal energy at 0 K (Hartree): -403.197039
Internal energy at 298.15 K (Hartree): -403.187806
Enthalpy at 298.15 K (Hartree): -403.186861
Free energy at 298.15 K (Hartree): -403.231688
Heat capacity at 298.15 K (cal/mol K): 33.352
Atomization energy at 0 K (kcal/mol): -1956.6935437281
Atomization energy at 298.15 K (kcal/mol): -1968.6752005741
Atomization enthalpy at 298.15 K (kcal/mol): -1979.936477088
Atomization free energy at 298.15 K (kcal/mol): -1822.1876170871