Molecule SMILES: CNC1=CC(=O)CCC1
Rotational constants A, B, C (GHz): 2.61195, 1.22864, 0.86428
Dipole moment mu (Debye): 6.063
Isotropic polarizability alpha (Bohr^3): 86.94
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1350.9641
Zero-point vibrational energy (Hartree): 0.172266
Internal energy at 0 K (Hartree): -403.200142
Internal energy at 298.15 K (Hartree): -403.191036
Enthalpy at 298.15 K (Hartree): -403.190092
Free energy at 298.15 K (Hartree): -403.23408
Heat capacity at 298.15 K (cal/mol K): 33.892
Atomization energy at 0 K (kcal/mol): -1958.6407041551
Atomization energy at 298.15 K (kcal/mol): -1970.702054644
Atomization enthalpy at 298.15 K (kcal/mol): -1981.963958667
Atomization free energy at 298.15 K (kcal/mol): -1823.688618615