Molecule SMILES: CC1=CCCN1C(=O)C
Rotational constants A, B, C (GHz): 2.44064, 1.54926, 0.97124
Dipole moment mu (Debye): 3.2248
Isotropic polarizability alpha (Bohr^3): 84.62
HOMO energy (Hartree): -0.1994
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1229.8798
Zero-point vibrational energy (Hartree): 0.170659
Internal energy at 0 K (Hartree): -403.203828
Internal energy at 298.15 K (Hartree): -403.194407
Enthalpy at 298.15 K (Hartree): -403.193462
Free energy at 298.15 K (Hartree): -403.238738
Heat capacity at 298.15 K (cal/mol K): 34.255
Atomization energy at 0 K (kcal/mol): -1960.953702329
Atomization energy at 298.15 K (kcal/mol): -1972.817387483
Atomization enthalpy at 298.15 K (kcal/mol): -1984.078663997
Atomization free energy at 298.15 K (kcal/mol): -1826.611555537