Molecule SMILES: CCC1C2C3C1C(=O)N23
Rotational constants A, B, C (GHz): 3.52879, 1.22779, 1.03692
Dipole moment mu (Debye): 4.4737
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1182.8313
Zero-point vibrational energy (Hartree): 0.147575
Internal energy at 0 K (Hartree): -401.909521
Internal energy at 298.15 K (Hartree): -401.901654
Enthalpy at 298.15 K (Hartree): -401.90071
Free energy at 298.15 K (Hartree): -401.942146
Heat capacity at 298.15 K (cal/mol K): 30.073
Atomization energy at 0 K (kcal/mol): -1776.6160309801
Atomization energy at 298.15 K (kcal/mol): -1787.6777596321
Atomization enthalpy at 298.15 K (kcal/mol): -1797.753671645
Atomization free energy at 298.15 K (kcal/mol): -1654.2109878951