Molecule SMILES: O=C1CC2C3OC3C2N1
Rotational constants A, B, C (GHz): 3.50142, 1.49536, 1.40933
Dipole moment mu (Debye): 4.8301
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 944.6383
Zero-point vibrational energy (Hartree): 0.12643
Internal energy at 0 K (Hartree): -437.888047
Internal energy at 298.15 K (Hartree): -437.881324
Enthalpy at 298.15 K (Hartree): -437.88038
Free energy at 298.15 K (Hartree): -437.919349
Heat capacity at 298.15 K (cal/mol K): 26.816
Atomization energy at 0 K (kcal/mol): -1626.807669865
Atomization energy at 298.15 K (kcal/mol): -1636.8095358161
Atomization enthalpy at 298.15 K (kcal/mol): -1645.699455819
Atomization free energy at 298.15 K (kcal/mol): -1516.6873704731