Molecule SMILES: CCC12CC1N1C(C)C21
Rotational constants A, B, C (GHz): 3.41341, 1.18291, 1.075
Dipole moment mu (Debye): 1.5577
Isotropic polarizability alpha (Bohr^3): 85.75
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1257.1576
Zero-point vibrational energy (Hartree): 0.193608
Internal energy at 0 K (Hartree): -367.12132
Internal energy at 298.15 K (Hartree): -367.112249
Enthalpy at 298.15 K (Hartree): -367.111305
Free energy at 298.15 K (Hartree): -367.155021
Heat capacity at 298.15 K (cal/mol K): 35.184
Atomization energy at 0 K (kcal/mol): -2045.5124226061
Atomization energy at 298.15 K (kcal/mol): -2059.3734689071
Atomization enthalpy at 298.15 K (kcal/mol): -2071.82136494
Atomization free energy at 298.15 K (kcal/mol): -1897.296679333