Molecule SMILES: OCC12CN1CCC=C2
Rotational constants A, B, C (GHz): 2.99794, 1.34167, 1.09145
Dipole moment mu (Debye): 0.8374
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1167.1873
Zero-point vibrational energy (Hartree): 0.17202
Internal energy at 0 K (Hartree): -403.122047
Internal energy at 298.15 K (Hartree): -403.113547
Enthalpy at 298.15 K (Hartree): -403.112603
Free energy at 298.15 K (Hartree): -403.155147
Heat capacity at 298.15 K (cal/mol K): 32.754
Atomization energy at 0 K (kcal/mol): -1909.6353888
Atomization energy at 298.15 K (kcal/mol): -1922.077009743
Atomization enthalpy at 298.15 K (kcal/mol): -1933.338913766
Atomization free energy at 298.15 K (kcal/mol): -1774.157450718