Molecule SMILES: CC1(C)N=COC1CO
Rotational constants A, B, C (GHz): 2.44991, 1.36371, 1.11082
Dipole moment mu (Debye): 0.3475
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1182.505
Zero-point vibrational energy (Hartree): 0.170363
Internal energy at 0 K (Hartree): -440.303081
Internal energy at 298.15 K (Hartree): -440.29377
Enthalpy at 298.15 K (Hartree): -440.292826
Free energy at 298.15 K (Hartree): -440.337623
Heat capacity at 298.15 K (cal/mol K): 34.9
Atomization energy at 0 K (kcal/mol): -1886.5600003431
Atomization energy at 298.15 K (kcal/mol): -1898.492083978
Atomization enthalpy at 298.15 K (kcal/mol): -1909.753988001
Atomization free energy at 298.15 K (kcal/mol): -1751.730906567