Molecule SMILES: C1C=CCOC(=O)CN1
Rotational constants A, B, C (GHz): 2.04351, 1.97067, 1.26504
Dipole moment mu (Debye): 2.1019
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1037.5263
Zero-point vibrational energy (Hartree): 0.149502
Internal energy at 0 K (Hartree): -439.095948
Internal energy at 298.15 K (Hartree): -439.087947
Enthalpy at 298.15 K (Hartree): -439.087003
Free energy at 298.15 K (Hartree): -439.128707
Heat capacity at 298.15 K (cal/mol K): 30.483
Atomization energy at 0 K (kcal/mol): -1756.9247985601
Atomization energy at 298.15 K (kcal/mol): -1767.901813497
Atomization enthalpy at 298.15 K (kcal/mol): -1777.97772551
Atomization free energy at 298.15 K (kcal/mol): -1634.347818009