Molecule SMILES: CCC12CC3C1N2C3C
Rotational constants A, B, C (GHz): 3.45429, 1.18732, 1.09043
Dipole moment mu (Debye): 1.4413
Isotropic polarizability alpha (Bohr^3): 86.05
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1251.5136
Zero-point vibrational energy (Hartree): 0.194347
Internal energy at 0 K (Hartree): -367.160884
Internal energy at 298.15 K (Hartree): -367.152187
Enthalpy at 298.15 K (Hartree): -367.151242
Free energy at 298.15 K (Hartree): -367.194017
Heat capacity at 298.15 K (cal/mol K): 34.051
Atomization energy at 0 K (kcal/mol): -2070.3391886821
Atomization energy at 298.15 K (kcal/mol): -2084.4349233491
Atomization enthalpy at 298.15 K (kcal/mol): -2096.882191873
Atomization free energy at 298.15 K (kcal/mol): -1921.7670202971