Molecule SMILES: CCCC1=NC2CC2O1
Rotational constants A, B, C (GHz): 5.27465, 0.84754, 0.78331
Dipole moment mu (Debye): 0.9594
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1527.27
Zero-point vibrational energy (Hartree): 0.171224
Internal energy at 0 K (Hartree): -403.159026
Internal energy at 298.15 K (Hartree): -403.150354
Enthalpy at 298.15 K (Hartree): -403.14941
Free energy at 298.15 K (Hartree): -403.193246
Heat capacity at 298.15 K (cal/mol K): 32.367
Atomization energy at 0 K (kcal/mol): -1932.840044111
Atomization energy at 298.15 K (kcal/mol): -1945.1737335061
Atomization enthalpy at 298.15 K (kcal/mol): -1956.435637529
Atomization free energy at 298.15 K (kcal/mol): -1798.064916109