Molecule SMILES: C1OC1C1C2C3CC2N13
Rotational constants A, B, C (GHz): 4.57069, 1.26729, 1.20891
Dipole moment mu (Debye): 1.6825
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1067.6883
Zero-point vibrational energy (Hartree): 0.148497
Internal energy at 0 K (Hartree): -401.81764
Internal energy at 298.15 K (Hartree): -401.810664
Enthalpy at 298.15 K (Hartree): -401.809719
Free energy at 298.15 K (Hartree): -401.849259
Heat capacity at 298.15 K (cal/mol K): 27.67
Atomization energy at 0 K (kcal/mol): -1718.959876551
Atomization energy at 298.15 K (kcal/mol): -1730.5807157221
Atomization enthalpy at 298.15 K (kcal/mol): -1740.656000226
Atomization free energy at 298.15 K (kcal/mol): -1595.923559412