Molecule SMILES: CCC12CCC1N2C=O
Rotational constants A, B, C (GHz): 1.95515, 1.60841, 0.99932
Dipole moment mu (Debye): 3.9136
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1240.4925
Zero-point vibrational energy (Hartree): 0.170052
Internal energy at 0 K (Hartree): -403.132331
Internal energy at 298.15 K (Hartree): -403.123258
Enthalpy at 298.15 K (Hartree): -403.122313
Free energy at 298.15 K (Hartree): -403.166343
Heat capacity at 298.15 K (cal/mol K): 33.548
Atomization energy at 0 K (kcal/mol): -1916.0886913561
Atomization energy at 298.15 K (kcal/mol): -1928.1707496421
Atomization enthalpy at 298.15 K (kcal/mol): -1939.432026156
Atomization free energy at 298.15 K (kcal/mol): -1781.1830414821