Molecule SMILES: O=C1CC2(NC12)C1CO1
Rotational constants A, B, C (GHz): 4.98496, 1.03446, 0.97684
Dipole moment mu (Debye): 3.6709
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1191.8052
Zero-point vibrational energy (Hartree): 0.123753
Internal energy at 0 K (Hartree): -437.826653
Internal energy at 298.15 K (Hartree): -437.818977
Enthalpy at 298.15 K (Hartree): -437.818033
Free energy at 298.15 K (Hartree): -437.859249
Heat capacity at 298.15 K (cal/mol K): 28.937
Atomization energy at 0 K (kcal/mol): -1588.2823823191
Atomization energy at 298.15 K (kcal/mol): -1597.686232193
Atomization enthalpy at 298.15 K (kcal/mol): -1606.576152196
Atomization free energy at 298.15 K (kcal/mol): -1478.974079573