Molecule SMILES: O=COC1CC2NC12
Rotational constants A, B, C (GHz): 4.69177, 1.42008, 1.30282
Dipole moment mu (Debye): 5.7639
Isotropic polarizability alpha (Bohr^3): 61.76
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 940.2674
Zero-point vibrational energy (Hartree): 0.11925
Internal energy at 0 K (Hartree): -399.76525
Internal energy at 298.15 K (Hartree): -399.758181
Enthalpy at 298.15 K (Hartree): -399.757237
Free energy at 298.15 K (Hartree): -399.797029
Heat capacity at 298.15 K (cal/mol K): 25.82
Atomization energy at 0 K (kcal/mol): -1453.59949814
Atomization energy at 298.15 K (kcal/mol): -1462.495065724
Atomization enthalpy at 298.15 K (kcal/mol): -1470.792617231
Atomization free energy at 298.15 K (kcal/mol): -1352.905638946