Molecule SMILES: CC12CC(C)(C)C1(C)N2
Rotational constants A, B, C (GHz): 2.27927, 1.42452, 1.29426
Dipole moment mu (Debye): 1.7492
Isotropic polarizability alpha (Bohr^3): 89.89
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1198.7472
Zero-point vibrational energy (Hartree): 0.215503
Internal energy at 0 K (Hartree): -368.394818
Internal energy at 298.15 K (Hartree): -368.38469
Enthalpy at 298.15 K (Hartree): -368.383746
Free energy at 298.15 K (Hartree): -368.428552
Heat capacity at 298.15 K (cal/mol K): 39.706
Atomization energy at 0 K (kcal/mol): -2216.792259174
Atomization energy at 298.15 K (kcal/mol): -2231.7671339501
Atomization enthalpy at 298.15 K (kcal/mol): -2245.401021993
Atomization free energy at 298.15 K (kcal/mol): -2055.2262619261