Molecule SMILES: O=C1CC23CNC12CO3
Rotational constants A, B, C (GHz): 2.68176, 1.72163, 1.56908
Dipole moment mu (Debye): 2.3863
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 915.2483
Zero-point vibrational energy (Hartree): 0.123944
Internal energy at 0 K (Hartree): -437.796949
Internal energy at 298.15 K (Hartree): -437.789663
Enthalpy at 298.15 K (Hartree): -437.788718
Free energy at 298.15 K (Hartree): -437.828619
Heat capacity at 298.15 K (cal/mol K): 28.457
Atomization energy at 0 K (kcal/mol): -1569.642854983
Atomization energy at 298.15 K (kcal/mol): -1579.291433367
Atomization enthalpy at 298.15 K (kcal/mol): -1588.180725861
Atomization free energy at 298.15 K (kcal/mol): -1459.7534789031