Molecule SMILES: CC1OC(=N)C=C1
Rotational constants A, B, C (GHz): 5.68569, 2.31316, 1.79424
Dipole moment mu (Debye): 3.4684
Isotropic polarizability alpha (Bohr^3): 62.02
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 705.8206
Zero-point vibrational energy (Hartree): 0.114542
Internal energy at 0 K (Hartree): -324.606977
Internal energy at 298.15 K (Hartree): -324.60073
Enthalpy at 298.15 K (Hartree): -324.599786
Free energy at 298.15 K (Hartree): -324.636954
Heat capacity at 298.15 K (cal/mol K): 23.441
Atomization energy at 0 K (kcal/mol): -1394.805669894
Atomization energy at 298.15 K (kcal/mol): -1403.328497132
Atomization enthalpy at 298.15 K (kcal/mol): -1411.033680143
Atomization free energy at 298.15 K (kcal/mol): -1302.364181559