Molecule SMILES: OCC1CC=CC11CN1
Rotational constants A, B, C (GHz): 2.39984, 1.43484, 1.04081
Dipole moment mu (Debye): 2.2205
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1193.3431
Zero-point vibrational energy (Hartree): 0.171865
Internal energy at 0 K (Hartree): -403.123877
Internal energy at 298.15 K (Hartree): -403.115238
Enthalpy at 298.15 K (Hartree): -403.114294
Free energy at 298.15 K (Hartree): -403.157363
Heat capacity at 298.15 K (cal/mol K): 33.126
Atomization energy at 0 K (kcal/mol): -1910.7837302701
Atomization energy at 298.15 K (kcal/mol): -1923.138127462
Atomization enthalpy at 298.15 K (kcal/mol): -1934.400031485
Atomization free energy at 298.15 K (kcal/mol): -1775.548010662