Molecule SMILES: C1CC11C2C3CN2C13
Rotational constants A, B, C (GHz): 6.06836, 1.71197, 1.62397
Dipole moment mu (Debye): 1.6477
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 838.9354
Zero-point vibrational energy (Hartree): 0.143244
Internal energy at 0 K (Hartree): -326.600407
Internal energy at 298.15 K (Hartree): -326.594261
Enthalpy at 298.15 K (Hartree): -326.593317
Free energy at 298.15 K (Hartree): -326.630338
Heat capacity at 298.15 K (cal/mol K): 25.295
Atomization energy at 0 K (kcal/mol): -1623.1681176651
Atomization energy at 298.15 K (kcal/mol): -1634.4212365621
Atomization enthalpy at 298.15 K (kcal/mol): -1643.904780079
Atomization free energy at 298.15 K (kcal/mol): -1508.4557074111