Molecule SMILES: O=CCCC12CN(C1)C2
Rotational constants A, B, C (GHz): 5.05112, 0.7201, 0.71324
Dipole moment mu (Debye): 1.6654
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1610.9125
Zero-point vibrational energy (Hartree): 0.170649
Internal energy at 0 K (Hartree): -403.077243
Internal energy at 298.15 K (Hartree): -403.068566
Enthalpy at 298.15 K (Hartree): -403.067622
Free energy at 298.15 K (Hartree): -403.112083
Heat capacity at 298.15 K (cal/mol K): 31.818
Atomization energy at 0 K (kcal/mol): -1881.5204755641
Atomization energy at 298.15 K (kcal/mol): -1893.8510274141
Atomization enthalpy at 298.15 K (kcal/mol): -1905.112931437
Atomization free energy at 298.15 K (kcal/mol): -1747.1344031421