Molecule SMILES: CCC12CC3C1N(C)C23
Rotational constants A, B, C (GHz): 3.11586, 1.2894, 1.08366
Dipole moment mu (Debye): 0.8594
Isotropic polarizability alpha (Bohr^3): 87.23
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1235.6434
Zero-point vibrational energy (Hartree): 0.19363
Internal energy at 0 K (Hartree): -367.120958
Internal energy at 298.15 K (Hartree): -367.112254
Enthalpy at 298.15 K (Hartree): -367.111309
Free energy at 298.15 K (Hartree): -367.154108
Heat capacity at 298.15 K (cal/mol K): 34.079
Atomization energy at 0 K (kcal/mol): -2045.285264348
Atomization energy at 298.15 K (kcal/mol): -2059.3766064521
Atomization enthalpy at 298.15 K (kcal/mol): -2071.823874976
Atomization free energy at 298.15 K (kcal/mol): -1896.7237636161