Molecule SMILES: C1OC1C12CNC1CO2
Rotational constants A, B, C (GHz): 3.19107, 1.38501, 1.18182
Dipole moment mu (Debye): 0.8612
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1080.4678
Zero-point vibrational energy (Hartree): 0.14817
Internal energy at 0 K (Hartree): -439.003498
Internal energy at 298.15 K (Hartree): -438.995728
Enthalpy at 298.15 K (Hartree): -438.994783
Free energy at 298.15 K (Hartree): -439.036213
Heat capacity at 298.15 K (cal/mol K): 29.542
Atomization energy at 0 K (kcal/mol): -1698.91159151
Atomization energy at 298.15 K (kcal/mol): -1710.0335610261
Atomization enthalpy at 298.15 K (kcal/mol): -1720.10884553
Atomization free energy at 298.15 K (kcal/mol): -1576.3070005631