Molecule SMILES: CCC1=C(C)COC1=N
Rotational constants A, B, C (GHz): 1.94073, 1.69208, 0.97768
Dipole moment mu (Debye): 3.3813
Isotropic polarizability alpha (Bohr^3): 85.69
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1255.2402
Zero-point vibrational energy (Hartree): 0.170844
Internal energy at 0 K (Hartree): -403.194651
Internal energy at 298.15 K (Hartree): -403.185282
Enthalpy at 298.15 K (Hartree): -403.184338
Free energy at 298.15 K (Hartree): -403.228975
Heat capacity at 298.15 K (cal/mol K): 34.34
Atomization energy at 0 K (kcal/mol): -1955.1950522361
Atomization energy at 298.15 K (kcal/mol): -1967.0913678581
Atomization enthalpy at 298.15 K (kcal/mol): -1978.353271881
Atomization free energy at 298.15 K (kcal/mol): -1820.4851851701