Molecule SMILES: CCC12C(C)N1CC2O
Rotational constants A, B, C (GHz): 2.06685, 1.41457, 1.27142
Dipole moment mu (Debye): 1.7563
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1193.8341
Zero-point vibrational energy (Hartree): 0.193194
Internal energy at 0 K (Hartree): -404.308126
Internal energy at 298.15 K (Hartree): -404.298321
Enthalpy at 298.15 K (Hartree): -404.297377
Free energy at 298.15 K (Hartree): -404.342524
Heat capacity at 298.15 K (cal/mol K): 36.911
Atomization energy at 0 K (kcal/mol): -2026.0590160971
Atomization energy at 298.15 K (kcal/mol): -2039.458843283
Atomization enthalpy at 298.15 K (kcal/mol): -2051.906739316
Atomization free energy at 298.15 K (kcal/mol): -1878.0246229251