Molecule SMILES: CC12CC3C1C1CN1C23
Rotational constants A, B, C (GHz): 2.89731, 1.90699, 1.51698
Dipole moment mu (Debye): 1.5475
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0916
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 948.7848
Zero-point vibrational energy (Hartree): 0.173102
Internal energy at 0 K (Hartree): -365.939528
Internal energy at 298.15 K (Hartree): -365.932451
Enthalpy at 298.15 K (Hartree): -365.931507
Free energy at 298.15 K (Hartree): -365.970729
Heat capacity at 298.15 K (cal/mol K): 29.571
Atomization energy at 0 K (kcal/mol): -1931.7789263921
Atomization energy at 298.15 K (kcal/mol): -1945.1141201511
Atomization enthalpy at 298.15 K (kcal/mol): -1956.376024174
Atomization free energy at 298.15 K (kcal/mol): -1795.3653723911