Molecule SMILES: CC1N2C(C)CC12CO
Rotational constants A, B, C (GHz): 2.65763, 1.25548, 1.07825
Dipole moment mu (Debye): 2.5788
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1250.4039
Zero-point vibrational energy (Hartree): 0.193996
Internal energy at 0 K (Hartree): -404.304874
Internal energy at 298.15 K (Hartree): -404.295453
Enthalpy at 298.15 K (Hartree): -404.294508
Free energy at 298.15 K (Hartree): -404.338517
Heat capacity at 298.15 K (cal/mol K): 36.277
Atomization energy at 0 K (kcal/mol): -2024.018356829
Atomization energy at 298.15 K (kcal/mol): -2037.6591474711
Atomization enthalpy at 298.15 K (kcal/mol): -2050.106415995
Atomization free energy at 298.15 K (kcal/mol): -1875.5101943621