Molecule SMILES: O=CCCC12CN1CC2
Rotational constants A, B, C (GHz): 4.87787, 0.72926, 0.68934
Dipole moment mu (Debye): 2.3867
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1638.286
Zero-point vibrational energy (Hartree): 0.170043
Internal energy at 0 K (Hartree): -403.11301
Internal energy at 298.15 K (Hartree): -403.103975
Enthalpy at 298.15 K (Hartree): -403.103031
Free energy at 298.15 K (Hartree): -403.148173
Heat capacity at 298.15 K (cal/mol K): 32.784
Atomization energy at 0 K (kcal/mol): -1903.964589967
Atomization energy at 298.15 K (kcal/mol): -1916.070493595
Atomization enthalpy at 298.15 K (kcal/mol): -1927.332397618
Atomization free energy at 298.15 K (kcal/mol): -1769.781202952