Molecule SMILES: CC1CC2N3CC2(O)C13
Rotational constants A, B, C (GHz): 2.65165, 1.69053, 1.41439
Dipole moment mu (Debye): 1.5948
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1016.6139
Zero-point vibrational energy (Hartree): 0.172343
Internal energy at 0 K (Hartree): -403.097817
Internal energy at 298.15 K (Hartree): -403.090011
Enthalpy at 298.15 K (Hartree): -403.089066
Free energy at 298.15 K (Hartree): -403.129635
Heat capacity at 298.15 K (cal/mol K): 31.593
Atomization energy at 0 K (kcal/mol): -1894.4308457301
Atomization energy at 298.15 K (kcal/mol): -1907.3079579191
Atomization enthalpy at 298.15 K (kcal/mol): -1918.569234433
Atomization free energy at 298.15 K (kcal/mol): -1758.14844111