Molecule SMILES: CC1NC11CC2OCC12
Rotational constants A, B, C (GHz): 3.21963, 1.21162, 1.19005
Dipole moment mu (Debye): 1.7976
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1159.2971
Zero-point vibrational energy (Hartree): 0.171203
Internal energy at 0 K (Hartree): -403.087391
Internal energy at 298.15 K (Hartree): -403.079176
Enthalpy at 298.15 K (Hartree): -403.078232
Free energy at 298.15 K (Hartree): -403.120281
Heat capacity at 298.15 K (cal/mol K): 31.817
Atomization energy at 0 K (kcal/mol): -1887.8884368961
Atomization energy at 298.15 K (kcal/mol): -1900.5088979041
Atomization enthalpy at 298.15 K (kcal/mol): -1911.770801927
Atomization free energy at 298.15 K (kcal/mol): -1752.278721924