Molecule SMILES: CCCC1=CCOC1=N
Rotational constants A, B, C (GHz): 3.3539, 0.98215, 0.8111
Dipole moment mu (Debye): 2.8414
Isotropic polarizability alpha (Bohr^3): 84.65
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1464.723
Zero-point vibrational energy (Hartree): 0.171583
Internal energy at 0 K (Hartree): -403.186733
Internal energy at 298.15 K (Hartree): -403.177683
Enthalpy at 298.15 K (Hartree): -403.176739
Free energy at 298.15 K (Hartree): -403.221146
Heat capacity at 298.15 K (cal/mol K): 33.285
Atomization energy at 0 K (kcal/mol): -1950.2264359741
Atomization energy at 298.15 K (kcal/mol): -1962.3229269671
Atomization enthalpy at 298.15 K (kcal/mol): -1973.58483099
Atomization free energy at 298.15 K (kcal/mol): -1815.572417209