Molecule SMILES: N=C1CCC=CC(=O)N1
Rotational constants A, B, C (GHz): 2.2424, 1.70075, 1.01034
Dipole moment mu (Debye): 2.4292
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1139.2005
Zero-point vibrational energy (Hartree): 0.138915
Internal energy at 0 K (Hartree): -418.061007
Internal energy at 298.15 K (Hartree): -418.053215
Enthalpy at 298.15 K (Hartree): -418.05227
Free energy at 298.15 K (Hartree): -418.093813
Heat capacity at 298.15 K (cal/mol K): 29.625
Atomization energy at 0 K (kcal/mol): -1723.0706880101
Atomization energy at 298.15 K (kcal/mol): -1733.2902995841
Atomization enthalpy at 298.15 K (kcal/mol): -1742.772588083
Atomization free energy at 298.15 K (kcal/mol): -1607.1565980211