Molecule SMILES: O=CCC1CCOC=N1
Rotational constants A, B, C (GHz): 4.46691, 0.87376, 0.76588
Dipole moment mu (Debye): 3.8505
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1436.4224
Zero-point vibrational energy (Hartree): 0.14816
Internal energy at 0 K (Hartree): -439.108212
Internal energy at 298.15 K (Hartree): -439.099713
Enthalpy at 298.15 K (Hartree): -439.098768
Free energy at 298.15 K (Hartree): -439.142565
Heat capacity at 298.15 K (cal/mol K): 30.499
Atomization energy at 0 K (kcal/mol): -1764.6205689361
Atomization energy at 298.15 K (kcal/mol): -1775.2850843911
Atomization enthalpy at 298.15 K (kcal/mol): -1785.360368895
Atomization free energy at 298.15 K (kcal/mol): -1643.0438377311