Molecule SMILES: CCCC12CN(C1)C2C
Rotational constants A, B, C (GHz): 3.14396, 0.93793, 0.83383
Dipole moment mu (Debye): 1.9403
Isotropic polarizability alpha (Bohr^3): 90.04
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1536.6832
Zero-point vibrational energy (Hartree): 0.217516
Internal energy at 0 K (Hartree): -368.345758
Internal energy at 298.15 K (Hartree): -368.336106
Enthalpy at 298.15 K (Hartree): -368.335161
Free energy at 298.15 K (Hartree): -368.380595
Heat capacity at 298.15 K (cal/mol K): 36.639
Atomization energy at 0 K (kcal/mol): -2186.006667634
Atomization energy at 298.15 K (kcal/mol): -2201.280236694
Atomization enthalpy at 298.15 K (kcal/mol): -2214.913497228
Atomization free energy at 298.15 K (kcal/mol): -2025.1328128131