Molecule SMILES: CCCC12CC3CN1C23
Rotational constants A, B, C (GHz): 4.21384, 0.94711, 0.92455
Dipole moment mu (Debye): 1.529
Isotropic polarizability alpha (Bohr^3): 86.05
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1407.8741
Zero-point vibrational energy (Hartree): 0.19497
Internal energy at 0 K (Hartree): -367.155097
Internal energy at 298.15 K (Hartree): -367.146553
Enthalpy at 298.15 K (Hartree): -367.145609
Free energy at 298.15 K (Hartree): -367.188719
Heat capacity at 298.15 K (cal/mol K): 33.125
Atomization energy at 0 K (kcal/mol): -2066.7077940991
Atomization energy at 298.15 K (kcal/mol): -2080.8995376431
Atomization enthalpy at 298.15 K (kcal/mol): -2093.347433676
Atomization free energy at 298.15 K (kcal/mol): -1918.4424776151