Molecule SMILES: CC12CC1N1CC21C
Rotational constants A, B, C (GHz): 2.9694, 2.43345, 1.63848
Dipole moment mu (Debye): 1.6473
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 859.5748
Zero-point vibrational energy (Hartree): 0.164702
Internal energy at 0 K (Hartree): -327.84913
Internal energy at 298.15 K (Hartree): -327.841388
Enthalpy at 298.15 K (Hartree): -327.840444
Free energy at 298.15 K (Hartree): -327.880454
Heat capacity at 298.15 K (cal/mol K): 30.703
Atomization energy at 0 K (kcal/mol): -1778.901418758
Atomization energy at 298.15 K (kcal/mol): -1790.930138779
Atomization enthalpy at 298.15 K (kcal/mol): -1801.599674306
Atomization free energy at 298.15 K (kcal/mol): -1651.692166769