Molecule SMILES: CCC1N2C3CC1(C)C23
Rotational constants A, B, C (GHz): 2.59617, 1.43135, 1.17887
Dipole moment mu (Debye): 1.7513
Isotropic polarizability alpha (Bohr^3): 85.24
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1183.7191
Zero-point vibrational energy (Hartree): 0.194264
Internal energy at 0 K (Hartree): -367.157719
Internal energy at 298.15 K (Hartree): -367.149002
Enthalpy at 298.15 K (Hartree): -367.148058
Free energy at 298.15 K (Hartree): -367.190846
Heat capacity at 298.15 K (cal/mol K): 34.171
Atomization energy at 0 K (kcal/mol): -2068.353122697
Atomization energy at 298.15 K (kcal/mol): -2082.436307184
Atomization enthalpy at 298.15 K (kcal/mol): -2094.884203217
Atomization free energy at 298.15 K (kcal/mol): -1919.777189258