Molecule SMILES: CC1C2(C)C3NC3C12C
Rotational constants A, B, C (GHz): 1.87105, 1.62098, 1.58346
Dipole moment mu (Debye): 1.6877
Isotropic polarizability alpha (Bohr^3): 86.53
HOMO energy (Hartree): -0.197
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1108.4483
Zero-point vibrational energy (Hartree): 0.192313
Internal energy at 0 K (Hartree): -367.131432
Internal energy at 298.15 K (Hartree): -367.121835
Enthalpy at 298.15 K (Hartree): -367.120891
Free energy at 298.15 K (Hartree): -367.165187
Heat capacity at 298.15 K (cal/mol K): 36.734
Atomization energy at 0 K (kcal/mol): -2051.8577936141
Atomization energy at 298.15 K (kcal/mol): -2065.388770181
Atomization enthalpy at 298.15 K (kcal/mol): -2077.836666214
Atomization free energy at 298.15 K (kcal/mol): -1903.6759358271