Molecule SMILES: CC1C2N1C1CC2(C)C1
Rotational constants A, B, C (GHz): 2.98704, 1.42688, 1.20064
Dipole moment mu (Debye): 1.4479
Isotropic polarizability alpha (Bohr^3): 86.35
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0926
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1153.8819
Zero-point vibrational energy (Hartree): 0.195474
Internal energy at 0 K (Hartree): -367.17007
Internal energy at 298.15 K (Hartree): -367.161974
Enthalpy at 298.15 K (Hartree): -367.16103
Free energy at 298.15 K (Hartree): -367.202005
Heat capacity at 298.15 K (cal/mol K): 33.356
Atomization energy at 0 K (kcal/mol): -2076.103486356
Atomization energy at 298.15 K (kcal/mol): -2090.576353932
Atomization enthalpy at 298.15 K (kcal/mol): -2103.024249965
Atomization free energy at 298.15 K (kcal/mol): -1926.779562189