Molecule SMILES: CC1(C)C2C3CC3(C)N12
Rotational constants A, B, C (GHz): 2.92031, 1.45197, 1.23877
Dipole moment mu (Debye): 1.4842
Isotropic polarizability alpha (Bohr^3): 86.72
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1138.0573
Zero-point vibrational energy (Hartree): 0.19309
Internal energy at 0 K (Hartree): -367.163206
Internal energy at 298.15 K (Hartree): -367.154215
Enthalpy at 298.15 K (Hartree): -367.153271
Free energy at 298.15 K (Hartree): -367.195887
Heat capacity at 298.15 K (cal/mol K): 35.92
Atomization energy at 0 K (kcal/mol): -2071.7962645801
Atomization energy at 298.15 K (kcal/mol): -2085.7075116011
Atomization enthalpy at 298.15 K (kcal/mol): -2098.155407634
Atomization free energy at 298.15 K (kcal/mol): -1922.9404621271