Molecule SMILES: O=C1OCC11NCC=C1
Rotational constants A, B, C (GHz): 3.28719, 1.32017, 1.23066
Dipole moment mu (Debye): 4.9441
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1054.8708
Zero-point vibrational energy (Hartree): 0.125485
Internal energy at 0 K (Hartree): -437.90208
Internal energy at 298.15 K (Hartree): -437.894547
Enthalpy at 298.15 K (Hartree): -437.893603
Free energy at 298.15 K (Hartree): -437.934371
Heat capacity at 298.15 K (cal/mol K): 28.367
Atomization energy at 0 K (kcal/mol): -1635.6135036621
Atomization energy at 298.15 K (kcal/mol): -1645.107087323
Atomization enthalpy at 298.15 K (kcal/mol): -1653.997007326
Atomization free energy at 298.15 K (kcal/mol): -1526.113810671