Molecule SMILES: O=C1NCC2OC2C=C1
Rotational constants A, B, C (GHz): 3.39277, 1.41416, 1.08437
Dipole moment mu (Debye): 2.2675
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1065.3032
Zero-point vibrational energy (Hartree): 0.12643
Internal energy at 0 K (Hartree): -437.89828
Internal energy at 298.15 K (Hartree): -437.890969
Enthalpy at 298.15 K (Hartree): -437.890025
Free energy at 298.15 K (Hartree): -437.930126
Heat capacity at 298.15 K (cal/mol K): 28.361
Atomization energy at 0 K (kcal/mol): -1633.228969462
Atomization energy at 298.15 K (kcal/mol): -1642.861860121
Atomization enthalpy at 298.15 K (kcal/mol): -1651.751780124
Atomization free energy at 298.15 K (kcal/mol): -1523.450034966