Molecule SMILES: CC1(C)CC2CC3C1N23
Rotational constants A, B, C (GHz): 2.89459, 1.52656, 1.49725
Dipole moment mu (Debye): 1.6441
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1041.5229
Zero-point vibrational energy (Hartree): 0.196061
Internal energy at 0 K (Hartree): -367.190911
Internal energy at 298.15 K (Hartree): -367.182932
Enthalpy at 298.15 K (Hartree): -367.181988
Free energy at 298.15 K (Hartree): -367.222689
Heat capacity at 298.15 K (cal/mol K): 32.92
Atomization energy at 0 K (kcal/mol): -2089.1814014251
Atomization energy at 298.15 K (kcal/mol): -2103.7276875541
Atomization enthalpy at 298.15 K (kcal/mol): -2116.175583587
Atomization free energy at 298.15 K (kcal/mol): -1939.7589583451