Molecule SMILES: CC12C3CN(C13)C2(C)C
Rotational constants A, B, C (GHz): 2.12808, 1.96585, 1.5019
Dipole moment mu (Debye): 1.6821
Isotropic polarizability alpha (Bohr^3): 85.09
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1036.1972
Zero-point vibrational energy (Hartree): 0.193491
Internal energy at 0 K (Hartree): -367.14942
Internal energy at 298.15 K (Hartree): -367.140658
Enthalpy at 298.15 K (Hartree): -367.139714
Free energy at 298.15 K (Hartree): -367.181803
Heat capacity at 298.15 K (cal/mol K): 35.274
Atomization energy at 0 K (kcal/mol): -2063.145425506
Atomization energy at 298.15 K (kcal/mol): -2077.200372088
Atomization enthalpy at 298.15 K (kcal/mol): -2089.648268121
Atomization free energy at 298.15 K (kcal/mol): -1914.1026253711