Molecule SMILES: CC1(C)C2C3C2N2C3C12
Rotational constants A, B, C (GHz): 3.00806, 1.72976, 1.67038
Dipole moment mu (Debye): 1.8008
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 940.472
Zero-point vibrational energy (Hartree): 0.171809
Internal energy at 0 K (Hartree): -365.960896
Internal energy at 298.15 K (Hartree): -365.953459
Enthalpy at 298.15 K (Hartree): -365.952514
Free energy at 298.15 K (Hartree): -365.992097
Heat capacity at 298.15 K (cal/mol K): 30.968
Atomization energy at 0 K (kcal/mol): -1945.1875387041
Atomization energy at 298.15 K (kcal/mol): -1958.2968292231
Atomization enthalpy at 298.15 K (kcal/mol): -1969.558105737
Atomization free energy at 298.15 K (kcal/mol): -1808.7739847031