Molecule SMILES: CCC12CN(C1)C2C
Rotational constants A, B, C (GHz): 3.35944, 1.61761, 1.35777
Dipole moment mu (Debye): 1.9426
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1029.5731
Zero-point vibrational energy (Hartree): 0.189061
Internal energy at 0 K (Hartree): -329.057308
Internal energy at 298.15 K (Hartree): -329.049001
Enthalpy at 298.15 K (Hartree): -329.048057
Free energy at 298.15 K (Hartree): -329.089922
Heat capacity at 298.15 K (cal/mol K): 31.807
Atomization energy at 0 K (kcal/mol): -1909.192367446
Atomization energy at 298.15 K (kcal/mol): -1922.64365037
Atomization enthalpy at 298.15 K (kcal/mol): -1934.499177907
Atomization free energy at 298.15 K (kcal/mol): -1769.4216402951