Molecule SMILES: CC1(C)C2CC3CC1N23
Rotational constants A, B, C (GHz): 2.77999, 1.57761, 1.57287
Dipole moment mu (Debye): 1.6998
Isotropic polarizability alpha (Bohr^3): 84.16
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1024.4447
Zero-point vibrational energy (Hartree): 0.195611
Internal energy at 0 K (Hartree): -367.167091
Internal energy at 298.15 K (Hartree): -367.159118
Enthalpy at 298.15 K (Hartree): -367.158174
Free energy at 298.15 K (Hartree): -367.198797
Heat capacity at 298.15 K (cal/mol K): 32.839
Atomization energy at 0 K (kcal/mol): -2074.2341370451
Atomization energy at 298.15 K (kcal/mol): -2088.7841882281
Atomization enthalpy at 298.15 K (kcal/mol): -2101.232084261
Atomization free energy at 298.15 K (kcal/mol): -1924.7665133171