Molecule SMILES: CCCC1COC1=N
Rotational constants A, B, C (GHz): 3.97154, 1.18363, 0.97734
Dipole moment mu (Debye): 2.3525
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1228.1107
Zero-point vibrational energy (Hartree): 0.165634
Internal energy at 0 K (Hartree): -365.070343
Internal energy at 298.15 K (Hartree): -365.061824
Enthalpy at 298.15 K (Hartree): -365.06088
Free energy at 298.15 K (Hartree): -365.103919
Heat capacity at 298.15 K (cal/mol K): 30.729
Atomization energy at 0 K (kcal/mol): -1781.038714412
Atomization energy at 298.15 K (kcal/mol): -1792.5792324311
Atomization enthalpy at 298.15 K (kcal/mol): -1803.248767958
Atomization free energy at 298.15 K (kcal/mol): -1654.9865890191