Molecule SMILES: CCC1C2N3CC2(O)C13
Rotational constants A, B, C (GHz): 3.5811, 1.13638, 1.01477
Dipole moment mu (Debye): 1.5938
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1257.8143
Zero-point vibrational energy (Hartree): 0.170405
Internal energy at 0 K (Hartree): -403.054914
Internal energy at 298.15 K (Hartree): -403.046483
Enthalpy at 298.15 K (Hartree): -403.045539
Free energy at 298.15 K (Hartree): -403.08789
Heat capacity at 298.15 K (cal/mol K): 32.779
Atomization energy at 0 K (kcal/mol): -1867.508827103
Atomization energy at 298.15 K (kcal/mol): -1879.9937461671
Atomization enthalpy at 298.15 K (kcal/mol): -1891.25565019
Atomization free energy at 298.15 K (kcal/mol): -1731.9530779051