Molecule SMILES: CCC1C2C3C2C(=O)N13
Rotational constants A, B, C (GHz): 2.70189, 1.66653, 1.26257
Dipole moment mu (Debye): 4.0163
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1038.4265
Zero-point vibrational energy (Hartree): 0.147715
Internal energy at 0 K (Hartree): -401.903558
Internal energy at 298.15 K (Hartree): -401.895739
Enthalpy at 298.15 K (Hartree): -401.894795
Free energy at 298.15 K (Hartree): -401.936176
Heat capacity at 298.15 K (cal/mol K): 30.01
Atomization energy at 0 K (kcal/mol): -1772.8741948131
Atomization energy at 298.15 K (kcal/mol): -1783.9660438971
Atomization enthalpy at 298.15 K (kcal/mol): -1794.04195591
Atomization free energy at 298.15 K (kcal/mol): -1650.4647591651