Molecule SMILES: CN1C2C1C1(C)CC21C
Rotational constants A, B, C (GHz): 2.75019, 1.35686, 1.11741
Dipole moment mu (Debye): 1.289
Isotropic polarizability alpha (Bohr^3): 87.9
HOMO energy (Hartree): -0.1937
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1226.0888
Zero-point vibrational energy (Hartree): 0.192012
Internal energy at 0 K (Hartree): -367.133566
Internal energy at 298.15 K (Hartree): -367.124222
Enthalpy at 298.15 K (Hartree): -367.123278
Free energy at 298.15 K (Hartree): -367.166764
Heat capacity at 298.15 K (cal/mol K): 36.541
Atomization energy at 0 K (kcal/mol): -2053.19689782
Atomization energy at 298.15 K (kcal/mol): -2066.886634164
Atomization enthalpy at 298.15 K (kcal/mol): -2079.334530197
Atomization free energy at 298.15 K (kcal/mol): -1904.66551752