Molecule SMILES: CCCC1COC(=N)C1
Rotational constants A, B, C (GHz): 5.32185, 0.71414, 0.65321
Dipole moment mu (Debye): 3.4237
Isotropic polarizability alpha (Bohr^3): 84.41
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1757.1448
Zero-point vibrational energy (Hartree): 0.195092
Internal energy at 0 K (Hartree): -404.383577
Internal energy at 298.15 K (Hartree): -404.374123
Enthalpy at 298.15 K (Hartree): -404.373179
Free energy at 298.15 K (Hartree): -404.418515
Heat capacity at 298.15 K (cal/mol K): 34.856
Atomization energy at 0 K (kcal/mol): -2073.4051976561
Atomization energy at 298.15 K (kcal/mol): -2087.0252805011
Atomization enthalpy at 298.15 K (kcal/mol): -2099.473176534
Atomization free energy at 298.15 K (kcal/mol): -1925.7096593441