Molecule SMILES: OC12CCC1CNC2=O
Rotational constants A, B, C (GHz): 2.20755, 1.90057, 1.41951
Dipole moment mu (Debye): 3.1861
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 984.6231
Zero-point vibrational energy (Hartree): 0.14962
Internal energy at 0 K (Hartree): -439.122138
Internal energy at 298.15 K (Hartree): -439.114305
Enthalpy at 298.15 K (Hartree): -439.11336
Free energy at 298.15 K (Hartree): -439.154395
Heat capacity at 298.15 K (cal/mol K): 30.621
Atomization energy at 0 K (kcal/mol): -1773.3592592701
Atomization energy at 298.15 K (kcal/mol): -1784.4416957191
Atomization enthalpy at 298.15 K (kcal/mol): -1794.516980223
Atomization free energy at 298.15 K (kcal/mol): -1650.4672692011