Molecule SMILES: O=C1CC23COCC12N3
Rotational constants A, B, C (GHz): 3.16206, 1.5983, 1.37796
Dipole moment mu (Debye): 2.2164
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 948.4484
Zero-point vibrational energy (Hartree): 0.125902
Internal energy at 0 K (Hartree): -437.844086
Internal energy at 298.15 K (Hartree): -437.837128
Enthalpy at 298.15 K (Hartree): -437.836184
Free energy at 298.15 K (Hartree): -437.875496
Heat capacity at 298.15 K (cal/mol K): 27.247
Atomization energy at 0 K (kcal/mol): -1599.2217467161
Atomization energy at 298.15 K (kcal/mol): -1609.076148052
Atomization enthalpy at 298.15 K (kcal/mol): -1617.966068055
Atomization free energy at 298.15 K (kcal/mol): -1489.1692182961