Molecule SMILES: CCC1=C(C)C(=N)OC1
Rotational constants A, B, C (GHz): 2.78513, 1.22028, 0.91256
Dipole moment mu (Debye): 3.5255
Isotropic polarizability alpha (Bohr^3): 86.03
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1325.958
Zero-point vibrational energy (Hartree): 0.170721
Internal energy at 0 K (Hartree): -403.193845
Internal energy at 298.15 K (Hartree): -403.184343
Enthalpy at 298.15 K (Hartree): -403.183399
Free energy at 298.15 K (Hartree): -403.228809
Heat capacity at 298.15 K (cal/mol K): 34.391
Atomization energy at 0 K (kcal/mol): -1954.6892799821
Atomization energy at 298.15 K (kcal/mol): -1966.5021369071
Atomization enthalpy at 298.15 K (kcal/mol): -1977.76404093
Atomization free energy at 298.15 K (kcal/mol): -1820.3810186761