Molecule SMILES: CC1OC(=O)NCC=C1
Rotational constants A, B, C (GHz): 2.21321, 1.74623, 1.03491
Dipole moment mu (Debye): 4.1497
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1147.1137
Zero-point vibrational energy (Hartree): 0.148633
Internal energy at 0 K (Hartree): -439.127415
Internal energy at 298.15 K (Hartree): -439.118931
Enthalpy at 298.15 K (Hartree): -439.117987
Free energy at 298.15 K (Hartree): -439.16175
Heat capacity at 298.15 K (cal/mol K): 31.49
Atomization energy at 0 K (kcal/mol): -1776.670624263
Atomization energy at 298.15 K (kcal/mol): -1787.344552353
Atomization enthalpy at 298.15 K (kcal/mol): -1797.4204643661
Atomization free energy at 298.15 K (kcal/mol): -1655.082597896