Molecule SMILES: CC12CC3C(N13)C21CC1
Rotational constants A, B, C (GHz): 2.61164, 1.81969, 1.46451
Dipole moment mu (Debye): 1.6011
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 993.9548
Zero-point vibrational energy (Hartree): 0.171433
Internal energy at 0 K (Hartree): -365.945181
Internal energy at 298.15 K (Hartree): -365.937449
Enthalpy at 298.15 K (Hartree): -365.936505
Free energy at 298.15 K (Hartree): -365.976826
Heat capacity at 298.15 K (cal/mol K): 31.519
Atomization energy at 0 K (kcal/mol): -1935.326234769
Atomization energy at 298.15 K (kcal/mol): -1948.2504101331
Atomization enthalpy at 298.15 K (kcal/mol): -1959.512314156
Atomization free energy at 298.15 K (kcal/mol): -1799.1912947641