Molecule SMILES: C1CN(C=C1)C(=O)CO
Rotational constants A, B, C (GHz): 4.13301, 1.00107, 0.81813
Dipole moment mu (Debye): 4.2921
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1369.0922
Zero-point vibrational energy (Hartree): 0.14761
Internal energy at 0 K (Hartree): -439.111741
Internal energy at 298.15 K (Hartree): -439.102635
Enthalpy at 298.15 K (Hartree): -439.10169
Free energy at 298.15 K (Hartree): -439.146502
Heat capacity at 298.15 K (cal/mol K): 32.247
Atomization energy at 0 K (kcal/mol): -1766.835048197
Atomization energy at 298.15 K (kcal/mol): -1777.1186656891
Atomization enthalpy at 298.15 K (kcal/mol): -1787.1939501931
Atomization free energy at 298.15 K (kcal/mol): -1645.514340664