Molecule SMILES: CC12CN3C1CCC23C
Rotational constants A, B, C (GHz): 2.04221, 1.94709, 1.64893
Dipole moment mu (Debye): 1.8057
Isotropic polarizability alpha (Bohr^3): 85.5
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1018.7889
Zero-point vibrational energy (Hartree): 0.195237
Internal energy at 0 K (Hartree): -367.170823
Internal energy at 298.15 K (Hartree): -367.162501
Enthalpy at 298.15 K (Hartree): -367.161557
Free energy at 298.15 K (Hartree): -367.203005
Heat capacity at 298.15 K (cal/mol K): 33.562
Atomization energy at 0 K (kcal/mol): -2076.576000633
Atomization energy at 298.15 K (kcal/mol): -2090.9070511751
Atomization enthalpy at 298.15 K (kcal/mol): -2103.354947208
Atomization free energy at 298.15 K (kcal/mol): -1927.407071189