Molecule SMILES: COC1CCC2NC12C
Rotational constants A, B, C (GHz): 2.41871, 1.47108, 1.0758
Dipole moment mu (Debye): 1.8019
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1219.7957
Zero-point vibrational energy (Hartree): 0.194718
Internal energy at 0 K (Hartree): -404.333309
Internal energy at 298.15 K (Hartree): -404.324173
Enthalpy at 298.15 K (Hartree): -404.323229
Free energy at 298.15 K (Hartree): -404.366926
Heat capacity at 298.15 K (cal/mol K): 34.941
Atomization energy at 0 K (kcal/mol): -2041.8615752441
Atomization energy at 298.15 K (kcal/mol): -2055.6812059511
Atomization enthalpy at 298.15 K (kcal/mol): -2068.129101984
Atomization free energy at 298.15 K (kcal/mol): -1893.337097543