Molecule SMILES: CC1(C)OC(=N)C=C1
Rotational constants A, B, C (GHz): 3.80834, 1.67082, 1.55179
Dipole moment mu (Debye): 4.199
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 907.018
Zero-point vibrational energy (Hartree): 0.141969
Internal energy at 0 K (Hartree): -363.897029
Internal energy at 298.15 K (Hartree): -363.889338
Enthalpy at 298.15 K (Hartree): -363.888394
Free energy at 298.15 K (Hartree): -363.928584
Heat capacity at 298.15 K (cal/mol K): 29.615
Atomization energy at 0 K (kcal/mol): -1672.6252395
Atomization energy at 298.15 K (kcal/mol): -1682.908229483
Atomization enthalpy at 298.15 K (kcal/mol): -1692.391773
Atomization free energy at 298.15 K (kcal/mol): -1558.67588019