Molecule SMILES: O=C1OC2C=CCNC12
Rotational constants A, B, C (GHz): 3.38794, 1.48572, 1.13919
Dipole moment mu (Debye): 4.9453
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1038.8912
Zero-point vibrational energy (Hartree): 0.126674
Internal energy at 0 K (Hartree): -437.902448
Internal energy at 298.15 K (Hartree): -437.895306
Enthalpy at 298.15 K (Hartree): -437.894362
Free energy at 298.15 K (Hartree): -437.934313
Heat capacity at 298.15 K (cal/mol K): 27.379
Atomization energy at 0 K (kcal/mol): -1635.8444269741
Atomization energy at 298.15 K (kcal/mol): -1645.583366654
Atomization enthalpy at 298.15 K (kcal/mol): -1654.473286657
Atomization free energy at 298.15 K (kcal/mol): -1526.077415149