Molecule SMILES: CCC12CC3CN1C23
Rotational constants A, B, C (GHz): 4.35977, 1.65219, 1.58628
Dipole moment mu (Debye): 1.5553
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 913.0427
Zero-point vibrational energy (Hartree): 0.166552
Internal energy at 0 K (Hartree): -327.866551
Internal energy at 298.15 K (Hartree): -327.859338
Enthalpy at 298.15 K (Hartree): -327.858394
Free energy at 298.15 K (Hartree): -327.89801
Heat capacity at 298.15 K (cal/mol K): 28.279
Atomization energy at 0 K (kcal/mol): -1789.8332530471
Atomization energy at 298.15 K (kcal/mol): -1802.193925329
Atomization enthalpy at 298.15 K (kcal/mol): -1812.863460856
Atomization free energy at 298.15 K (kcal/mol): -1662.7087147731