Molecule SMILES: O=C1CC2C3OC2C3N1
Rotational constants A, B, C (GHz): 4.40665, 1.37665, 1.19176
Dipole moment mu (Debye): 1.604
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1000.9386
Zero-point vibrational energy (Hartree): 0.12648
Internal energy at 0 K (Hartree): -437.860036
Internal energy at 298.15 K (Hartree): -437.853447
Enthalpy at 298.15 K (Hartree): -437.852503
Free energy at 298.15 K (Hartree): -437.891111
Heat capacity at 298.15 K (cal/mol K): 26.689
Atomization energy at 0 K (kcal/mol): -1609.2305152661
Atomization energy at 298.15 K (kcal/mol): -1619.3164674231
Atomization enthalpy at 298.15 K (kcal/mol): -1628.206387426
Atomization free energy at 298.15 K (kcal/mol): -1498.9677713311