Molecule SMILES: CC1(C)CN1CC1CN1
Rotational constants A, B, C (GHz): 3.28634, 0.93826, 0.88597
Dipole moment mu (Debye): 2.8571
Isotropic polarizability alpha (Bohr^3): 86.69
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1461.0381
Zero-point vibrational energy (Hartree): 0.204927
Internal energy at 0 K (Hartree): -384.417364
Internal energy at 298.15 K (Hartree): -384.407404
Enthalpy at 298.15 K (Hartree): -384.40646
Free energy at 298.15 K (Hartree): -384.452813
Heat capacity at 298.15 K (cal/mol K): 37.282
Atomization energy at 0 K (kcal/mol): -2082.3359057441
Atomization energy at 298.15 K (kcal/mol): -2096.5270217791
Atomization enthalpy at 298.15 K (kcal/mol): -2109.567913817
Atomization free energy at 298.15 K (kcal/mol): -1928.223460398