Molecule SMILES: C1CC23CCOC2CN13
Rotational constants A, B, C (GHz): 3.20359, 1.63439, 1.35595
Dipole moment mu (Debye): 1.4869
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1006.6585
Zero-point vibrational energy (Hartree): 0.173506
Internal energy at 0 K (Hartree): -403.11127
Internal energy at 298.15 K (Hartree): -403.104024
Enthalpy at 298.15 K (Hartree): -403.10308
Free energy at 298.15 K (Hartree): -403.143013
Heat capacity at 298.15 K (cal/mol K): 29.287
Atomization energy at 0 K (kcal/mol): -1902.8727243071
Atomization energy at 298.15 K (kcal/mol): -1916.101241536
Atomization enthalpy at 298.15 K (kcal/mol): -1927.363145559
Atomization free energy at 298.15 K (kcal/mol): -1766.5432565121