Molecule SMILES: CC1=C(CO)CN2CC12
Rotational constants A, B, C (GHz): 2.41597, 1.40375, 1.02161
Dipole moment mu (Debye): 2.4161
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1224.1064
Zero-point vibrational energy (Hartree): 0.170836
Internal energy at 0 K (Hartree): -403.126842
Internal energy at 298.15 K (Hartree): -403.117829
Enthalpy at 298.15 K (Hartree): -403.116884
Free energy at 298.15 K (Hartree): -403.160747
Heat capacity at 298.15 K (cal/mol K): 33.711
Atomization energy at 0 K (kcal/mol): -1912.6442944551
Atomization energy at 298.15 K (kcal/mol): -1924.764003281
Atomization enthalpy at 298.15 K (kcal/mol): -1936.0252797951
Atomization free energy at 298.15 K (kcal/mol): -1777.6715011181