Molecule SMILES: CC1OC(=N)C=C1C
Rotational constants A, B, C (GHz): 3.40394, 1.81045, 1.26752
Dipole moment mu (Debye): 3.9663
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 973.2459
Zero-point vibrational energy (Hartree): 0.142311
Internal energy at 0 K (Hartree): -363.904377
Internal energy at 298.15 K (Hartree): -363.896517
Enthalpy at 298.15 K (Hartree): -363.895573
Free energy at 298.15 K (Hartree): -363.936372
Heat capacity at 298.15 K (cal/mol K): 29.331
Atomization energy at 0 K (kcal/mol): -1677.2361756321
Atomization energy at 298.15 K (kcal/mol): -1687.413116594
Atomization enthalpy at 298.15 K (kcal/mol): -1696.896660111
Atomization free energy at 298.15 K (kcal/mol): -1563.562920282