Molecule SMILES: CC1(C)C2NC2C11CC1
Rotational constants A, B, C (GHz): 2.04312, 1.8137, 1.40966
Dipole moment mu (Debye): 1.5754
Isotropic polarizability alpha (Bohr^3): 86.07
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1080.3159
Zero-point vibrational energy (Hartree): 0.193474
Internal energy at 0 K (Hartree): -367.156999
Internal energy at 298.15 K (Hartree): -367.148134
Enthalpy at 298.15 K (Hartree): -367.14719
Free energy at 298.15 K (Hartree): -367.18962
Heat capacity at 298.15 K (cal/mol K): 35.701
Atomization energy at 0 K (kcal/mol): -2067.901316217
Atomization energy at 298.15 K (kcal/mol): -2081.8916293721
Atomization enthalpy at 298.15 K (kcal/mol): -2094.339525405
Atomization free energy at 298.15 K (kcal/mol): -1919.007863224