Molecule SMILES: CCC12CCC1C(=O)N2
Rotational constants A, B, C (GHz): 2.78995, 1.32485, 1.05615
Dipole moment mu (Debye): 3.9401
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1204.8314
Zero-point vibrational energy (Hartree): 0.171281
Internal energy at 0 K (Hartree): -403.167086
Internal energy at 298.15 K (Hartree): -403.158417
Enthalpy at 298.15 K (Hartree): -403.157473
Free energy at 298.15 K (Hartree): -403.200434
Heat capacity at 298.15 K (cal/mol K): 33.181
Atomization energy at 0 K (kcal/mol): -1937.8977666511
Atomization energy at 298.15 K (kcal/mol): -1950.2333385731
Atomization enthalpy at 298.15 K (kcal/mol): -1961.495242596
Atomization free energy at 298.15 K (kcal/mol): -1802.5754508011