Molecule SMILES: CC1C2COCC1N2C
Rotational constants A, B, C (GHz): 2.48418, 1.65406, 1.49526
Dipole moment mu (Debye): 0.5803
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1042.0191
Zero-point vibrational energy (Hartree): 0.19571
Internal energy at 0 K (Hartree): -404.319628
Internal energy at 298.15 K (Hartree): -404.311108
Enthalpy at 298.15 K (Hartree): -404.310163
Free energy at 298.15 K (Hartree): -404.352252
Heat capacity at 298.15 K (cal/mol K): 33.395
Atomization energy at 0 K (kcal/mol): -2033.2766246151
Atomization energy at 298.15 K (kcal/mol): -2047.482800866
Atomization enthalpy at 298.15 K (kcal/mol): -2059.93006939
Atomization free energy at 298.15 K (kcal/mol): -1884.1290304771