Molecule SMILES: CC1(C)C2C3C4C3N2C14
Rotational constants A, B, C (GHz): 3.3663, 1.73132, 1.51372
Dipole moment mu (Debye): 1.7149
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 955.8643
Zero-point vibrational energy (Hartree): 0.171734
Internal energy at 0 K (Hartree): -365.927206
Internal energy at 298.15 K (Hartree): -365.919851
Enthalpy at 298.15 K (Hartree): -365.918907
Free energy at 298.15 K (Hartree): -365.958311
Heat capacity at 298.15 K (cal/mol K): 30.669
Atomization energy at 0 K (kcal/mol): -1924.0467604941
Atomization energy at 298.15 K (kcal/mol): -1937.2075067511
Atomization enthalpy at 298.15 K (kcal/mol): -1948.469410774
Atomization free energy at 298.15 K (kcal/mol): -1787.5729656291