Molecule SMILES: CC1C2CC3(C)N1C23C
Rotational constants A, B, C (GHz): 2.38161, 1.6031, 1.31481
Dipole moment mu (Debye): 1.4693
Isotropic polarizability alpha (Bohr^3): 86.6
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0931
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1127.9162
Zero-point vibrational energy (Hartree): 0.19343
Internal energy at 0 K (Hartree): -367.169544
Internal energy at 298.15 K (Hartree): -367.160436
Enthalpy at 298.15 K (Hartree): -367.159491
Free energy at 298.15 K (Hartree): -367.202611
Heat capacity at 298.15 K (cal/mol K): 35.426
Atomization energy at 0 K (kcal/mol): -2075.773416622
Atomization energy at 298.15 K (kcal/mol): -2089.6112450901
Atomization enthalpy at 298.15 K (kcal/mol): -2102.058513614
Atomization free energy at 298.15 K (kcal/mol): -1927.1598326431