Molecule SMILES: OCC1NC11CCC=C1
Rotational constants A, B, C (GHz): 4.32467, 0.94242, 0.86339
Dipole moment mu (Debye): 2.3818
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1380.9432
Zero-point vibrational energy (Hartree): 0.172222
Internal energy at 0 K (Hartree): -403.132192
Internal energy at 298.15 K (Hartree): -403.123535
Enthalpy at 298.15 K (Hartree): -403.122591
Free energy at 298.15 K (Hartree): -403.166129
Heat capacity at 298.15 K (cal/mol K): 32.837
Atomization energy at 0 K (kcal/mol): -1916.001467605
Atomization energy at 298.15 K (kcal/mol): -1928.3445696351
Atomization enthalpy at 298.15 K (kcal/mol): -1939.606473658
Atomization free energy at 298.15 K (kcal/mol): -1781.048754556