Molecule SMILES: CC1C2C3N2CCC13C
Rotational constants A, B, C (GHz): 2.08288, 1.89172, 1.60889
Dipole moment mu (Debye): 1.5375
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1023.8112
Zero-point vibrational energy (Hartree): 0.195645
Internal energy at 0 K (Hartree): -367.187316
Internal energy at 298.15 K (Hartree): -367.179167
Enthalpy at 298.15 K (Hartree): -367.178223
Free energy at 298.15 K (Hartree): -367.219236
Heat capacity at 298.15 K (cal/mol K): 33.233
Atomization energy at 0 K (kcal/mol): -2086.92550657
Atomization energy at 298.15 K (kcal/mol): -2101.3651161691
Atomization enthalpy at 298.15 K (kcal/mol): -2113.813012202
Atomization free energy at 298.15 K (kcal/mol): -1937.5921697681