Molecule SMILES: CC12CC3(C)CC1N2C3
Rotational constants A, B, C (GHz): 3.2453, 1.47067, 1.37863
Dipole moment mu (Debye): 1.6426
Isotropic polarizability alpha (Bohr^3): 84.62
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1073.8994
Zero-point vibrational energy (Hartree): 0.196115
Internal energy at 0 K (Hartree): -367.228709
Internal energy at 298.15 K (Hartree): -367.220732
Enthalpy at 298.15 K (Hartree): -367.219787
Free energy at 298.15 K (Hartree): -367.260382
Heat capacity at 298.15 K (cal/mol K): 33.009
Atomization energy at 0 K (kcal/mol): -2112.899986607
Atomization energy at 298.15 K (kcal/mol): -2127.4475277541
Atomization enthalpy at 298.15 K (kcal/mol): -2139.894796278
Atomization free energy at 298.15 K (kcal/mol): -1963.4116550821