Molecule SMILES: CC1=CCC(=O)N1C
Rotational constants A, B, C (GHz): 3.2031, 2.09527, 1.29735
Dipole moment mu (Debye): 3.5049
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 933.8262
Zero-point vibrational energy (Hartree): 0.141872
Internal energy at 0 K (Hartree): -363.921123
Internal energy at 298.15 K (Hartree): -363.912996
Enthalpy at 298.15 K (Hartree): -363.912052
Free energy at 298.15 K (Hartree): -363.953421
Heat capacity at 298.15 K (cal/mol K): 29.707
Atomization energy at 0 K (kcal/mol): -1687.744441346
Atomization energy at 298.15 K (kcal/mol): -1697.753837405
Atomization enthalpy at 298.15 K (kcal/mol): -1707.237380922
Atomization free energy at 298.15 K (kcal/mol): -1574.261321223