Molecule SMILES: CN=C1CC(CC=O)O1
Rotational constants A, B, C (GHz): 4.24941, 0.77776, 0.68788
Dipole moment mu (Debye): 1.3939
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1607.1879
Zero-point vibrational energy (Hartree): 0.145252
Internal energy at 0 K (Hartree): -439.089794
Internal energy at 298.15 K (Hartree): -439.080218
Enthalpy at 298.15 K (Hartree): -439.079274
Free energy at 298.15 K (Hartree): -439.125854
Heat capacity at 298.15 K (cal/mol K): 32.784
Atomization energy at 0 K (kcal/mol): -1753.063108174
Atomization energy at 298.15 K (kcal/mol): -1763.0517964361
Atomization enthalpy at 298.15 K (kcal/mol): -1773.127708449
Atomization free energy at 298.15 K (kcal/mol): -1632.5575348321