Molecule SMILES: CC1(O)CC11CC2NC12
Rotational constants A, B, C (GHz): 2.93884, 1.34409, 1.22285
Dipole moment mu (Debye): 1.8226
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1123.4959
Zero-point vibrational energy (Hartree): 0.169843
Internal energy at 0 K (Hartree): -403.080852
Internal energy at 298.15 K (Hartree): -403.072163
Enthalpy at 298.15 K (Hartree): -403.071219
Free energy at 298.15 K (Hartree): -403.113685
Heat capacity at 298.15 K (cal/mol K): 34.304
Atomization energy at 0 K (kcal/mol): -1883.7851555451
Atomization energy at 298.15 K (kcal/mol): -1896.108177287
Atomization enthalpy at 298.15 K (kcal/mol): -1907.37008131
Atomization free energy at 298.15 K (kcal/mol): -1748.13967256