Molecule SMILES: O=C1CCCCC2NC12
Rotational constants A, B, C (GHz): 2.09754, 1.88208, 1.17883
Dipole moment mu (Debye): 3.9589
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1093.0275
Zero-point vibrational energy (Hartree): 0.173369
Internal energy at 0 K (Hartree): -403.153035
Internal energy at 298.15 K (Hartree): -403.145106
Enthalpy at 298.15 K (Hartree): -403.144162
Free energy at 298.15 K (Hartree): -403.185488
Heat capacity at 298.15 K (cal/mol K): 31.264
Atomization energy at 0 K (kcal/mol): -1929.0806376921
Atomization energy at 298.15 K (kcal/mol): -1941.8805662741
Atomization enthalpy at 298.15 K (kcal/mol): -1953.142470297
Atomization free energy at 298.15 K (kcal/mol): -1793.1967012871