Molecule SMILES: CCC1=NC(C)C(C)O1
Rotational constants A, B, C (GHz): 2.67858, 1.15855, 0.97432
Dipole moment mu (Debye): 1.3876
Isotropic polarizability alpha (Bohr^3): 83.45
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1359.0355
Zero-point vibrational energy (Hartree): 0.193787
Internal energy at 0 K (Hartree): -404.390049
Internal energy at 298.15 K (Hartree): -404.380143
Enthalpy at 298.15 K (Hartree): -404.379199
Free energy at 298.15 K (Hartree): -404.425644
Heat capacity at 298.15 K (cal/mol K): 36.264
Atomization energy at 0 K (kcal/mol): -2077.466435904
Atomization energy at 298.15 K (kcal/mol): -2090.802884681
Atomization enthalpy at 298.15 K (kcal/mol): -2103.250780714
Atomization free energy at 298.15 K (kcal/mol): -1930.183171005