Molecule SMILES: C1C2CCOC3CN2C13
Rotational constants A, B, C (GHz): 2.43102, 2.11188, 1.75826
Dipole moment mu (Debye): 0.9017
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 900.7012
Zero-point vibrational energy (Hartree): 0.174937
Internal energy at 0 K (Hartree): -403.093103
Internal energy at 298.15 K (Hartree): -403.086384
Enthalpy at 298.15 K (Hartree): -403.08544
Free energy at 298.15 K (Hartree): -403.123794
Heat capacity at 298.15 K (cal/mol K): 28.373
Atomization energy at 0 K (kcal/mol): -1891.4727683041
Atomization energy at 298.15 K (kcal/mol): -1905.031982776
Atomization enthalpy at 298.15 K (kcal/mol): -1916.293886799
Atomization free energy at 298.15 K (kcal/mol): -1754.483161041