Molecule SMILES: CC1CN1C12CC(C1)C2
Rotational constants A, B, C (GHz): 3.207, 1.28195, 1.14554
Dipole moment mu (Debye): 1.1465
Isotropic polarizability alpha (Bohr^3): 87.31
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0911
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1185.3187
Zero-point vibrational energy (Hartree): 0.195028
Internal energy at 0 K (Hartree): -367.133884
Internal energy at 298.15 K (Hartree): -367.125594
Enthalpy at 298.15 K (Hartree): -367.124649
Free energy at 298.15 K (Hartree): -367.167095
Heat capacity at 298.15 K (cal/mol K): 33.1
Atomization energy at 0 K (kcal/mol): -2053.396445682
Atomization energy at 298.15 K (kcal/mol): -2067.747576512
Atomization enthalpy at 298.15 K (kcal/mol): -2080.194845036
Atomization free energy at 298.15 K (kcal/mol): -1904.873222999