Molecule SMILES: CCC1=CC(C)OC1=N
Rotational constants A, B, C (GHz): 3.04137, 1.17435, 0.92636
Dipole moment mu (Debye): 2.9977
Isotropic polarizability alpha (Bohr^3): 84.93
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1332.2083
Zero-point vibrational energy (Hartree): 0.171026
Internal energy at 0 K (Hartree): -403.193049
Internal energy at 298.15 K (Hartree): -403.183885
Enthalpy at 298.15 K (Hartree): -403.182941
Free energy at 298.15 K (Hartree): -403.227115
Heat capacity at 298.15 K (cal/mol K): 34.127
Atomization energy at 0 K (kcal/mol): -1954.189782818
Atomization energy at 298.15 K (kcal/mol): -1966.2147377851
Atomization enthalpy at 298.15 K (kcal/mol): -1977.476641808
Atomization free energy at 298.15 K (kcal/mol): -1819.3180184301