Molecule SMILES: CC1NC11C2CC1O2
Rotational constants A, B, C (GHz): 4.43914, 1.67154, 1.48285
Dipole moment mu (Debye): 2.7041
Isotropic polarizability alpha (Bohr^3): 69.0
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 897.3192
Zero-point vibrational energy (Hartree): 0.141895
Internal energy at 0 K (Hartree): -363.755734
Internal energy at 298.15 K (Hartree): -363.748669
Enthalpy at 298.15 K (Hartree): -363.747724
Free energy at 298.15 K (Hartree): -363.786797
Heat capacity at 298.15 K (cal/mol K): 27.598
Atomization energy at 0 K (kcal/mol): -1583.961355345
Atomization energy at 298.15 K (kcal/mol): -1594.637165962
Atomization enthalpy at 298.15 K (kcal/mol): -1604.12008197
Atomization free energy at 298.15 K (kcal/mol): -1469.703261607