Molecule SMILES: O=C1CCC2C3NC3C12
Rotational constants A, B, C (GHz): 2.7371, 1.7534, 1.39497
Dipole moment mu (Debye): 3.8448
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 968.6521
Zero-point vibrational energy (Hartree): 0.14983
Internal energy at 0 K (Hartree): -401.928152
Internal energy at 298.15 K (Hartree): -401.921063
Enthalpy at 298.15 K (Hartree): -401.920118
Free energy at 298.15 K (Hartree): -401.959774
Heat capacity at 298.15 K (cal/mol K): 28.438
Atomization energy at 0 K (kcal/mol): -1788.3071511591
Atomization energy at 298.15 K (kcal/mol): -1799.857081813
Atomization enthalpy at 298.15 K (kcal/mol): -1809.932366317
Atomization free energy at 298.15 K (kcal/mol): -1665.272716547