Molecule SMILES: CN1C2C1C1(C)CCC21
Rotational constants A, B, C (GHz): 2.82185, 1.45387, 1.24325
Dipole moment mu (Debye): 1.218
Isotropic polarizability alpha (Bohr^3): 86.76
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1143.6253
Zero-point vibrational energy (Hartree): 0.193925
Internal energy at 0 K (Hartree): -367.146773
Internal energy at 298.15 K (Hartree): -367.13828
Enthalpy at 298.15 K (Hartree): -367.137336
Free energy at 298.15 K (Hartree): -367.179096
Heat capacity at 298.15 K (cal/mol K): 34.279
Atomization energy at 0 K (kcal/mol): -2061.484409183
Atomization energy at 298.15 K (kcal/mol): -2075.7081556861
Atomization enthalpy at 298.15 K (kcal/mol): -2088.156051719
Atomization free energy at 298.15 K (kcal/mol): -1912.403958508