Molecule SMILES: CN=C(C)OC1CC1C
Rotational constants A, B, C (GHz): 2.77012, 0.97706, 0.91181
Dipole moment mu (Debye): 0.9194
Isotropic polarizability alpha (Bohr^3): 85.97
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1464.3003
Zero-point vibrational energy (Hartree): 0.191202
Internal energy at 0 K (Hartree): -404.34367
Internal energy at 298.15 K (Hartree): -404.332861
Enthalpy at 298.15 K (Hartree): -404.331916
Free energy at 298.15 K (Hartree): -404.380686
Heat capacity at 298.15 K (cal/mol K): 38.15
Atomization energy at 0 K (kcal/mol): -2048.363195993
Atomization energy at 298.15 K (kcal/mol): -2061.133004143
Atomization enthalpy at 298.15 K (kcal/mol): -2073.580272667
Atomization free energy at 298.15 K (kcal/mol): -1901.971621383