Molecule SMILES: CCC12CNC(=O)C1N2
Rotational constants A, B, C (GHz): 4.05741, 1.0991, 0.98139
Dipole moment mu (Debye): 4.0224
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1244.6498
Zero-point vibrational energy (Hartree): 0.160924
Internal energy at 0 K (Hartree): -419.233389
Internal energy at 298.15 K (Hartree): -419.22486
Enthalpy at 298.15 K (Hartree): -419.223915
Free energy at 298.15 K (Hartree): -419.266727
Heat capacity at 298.15 K (cal/mol K): 32.183
Atomization energy at 0 K (kcal/mol): -1830.899324534
Atomization energy at 298.15 K (kcal/mol): -1842.433567463
Atomization enthalpy at 298.15 K (kcal/mol): -1853.101847972
Atomization free energy at 298.15 K (kcal/mol): -1701.948107561