Molecule SMILES: CC1(O)C2CN2C1CO
Rotational constants A, B, C (GHz): 2.39881, 1.34813, 1.14855
Dipole moment mu (Debye): 2.5794
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1166.5153
Zero-point vibrational energy (Hartree): 0.169423
Internal energy at 0 K (Hartree): -440.226049
Internal energy at 298.15 K (Hartree): -440.216757
Enthalpy at 298.15 K (Hartree): -440.215813
Free energy at 298.15 K (Hartree): -440.259648
Heat capacity at 298.15 K (cal/mol K): 35.627
Atomization energy at 0 K (kcal/mol): -1838.221727055
Atomization energy at 298.15 K (kcal/mol): -1850.165733361
Atomization enthalpy at 298.15 K (kcal/mol): -1861.427637384
Atomization free energy at 298.15 K (kcal/mol): -1702.800892292