Molecule SMILES: CC12CN1C1CC2(C)C1
Rotational constants A, B, C (GHz): 2.21494, 2.04624, 1.50147
Dipole moment mu (Debye): 1.5387
Isotropic polarizability alpha (Bohr^3): 85
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1012.7501
Zero-point vibrational energy (Hartree): 0.195383
Internal energy at 0 K (Hartree): -367.169808
Internal energy at 298.15 K (Hartree): -367.161784
Enthalpy at 298.15 K (Hartree): -367.160839
Free energy at 298.15 K (Hartree): -367.201466
Heat capacity at 298.15 K (cal/mol K): 33.568
Atomization energy at 0 K (kcal/mol): -2075.939078998
Atomization energy at 298.15 K (kcal/mol): -2090.4571272221
Atomization enthalpy at 298.15 K (kcal/mol): -2102.904395746
Atomization free energy at 298.15 K (kcal/mol): -1926.441334838