Molecule SMILES: C(C1OC2CC12)N1CC1
Rotational constants A, B, C (GHz): 4.12616, 0.99911, 0.89905
Dipole moment mu (Debye): 1.9541
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1337.127
Zero-point vibrational energy (Hartree): 0.171021
Internal energy at 0 K (Hartree): -403.06305
Internal energy at 298.15 K (Hartree): -403.054855
Enthalpy at 298.15 K (Hartree): -403.053911
Free energy at 298.15 K (Hartree): -403.096625
Heat capacity at 298.15 K (cal/mol K): 31.381
Atomization energy at 0 K (kcal/mol): -1872.614240327
Atomization energy at 298.15 K (kcal/mol): -1885.247251515
Atomization enthalpy at 298.15 K (kcal/mol): -1896.509155538
Atomization free energy at 298.15 K (kcal/mol): -1737.4343690201