Molecule SMILES: CC(C)N=C(C)OC
Rotational constants A, B, C (GHz): 2.99264, 1.22052, 1.0815
Dipole moment mu (Debye): 0.7213
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1245.2077
Zero-point vibrational energy (Hartree): 0.185607
Internal energy at 0 K (Hartree): -366.280378
Internal energy at 298.15 K (Hartree): -366.269933
Enthalpy at 298.15 K (Hartree): -366.268989
Free energy at 298.15 K (Hartree): -366.316617
Heat capacity at 298.15 K (cal/mol K): 36.361
Atomization energy at 0 K (kcal/mol): -1912.494947313
Atomization energy at 298.15 K (kcal/mol): -1924.603988486
Atomization enthalpy at 298.15 K (kcal/mol): -1936.459516023
Atomization free energy at 298.15 K (kcal/mol): -1774.742916615