Molecule SMILES: C1C2C3OCC3CN12
Rotational constants A, B, C (GHz): 3.7825, 2.29398, 1.87579
Dipole moment mu (Debye): 1.3654
Isotropic polarizability alpha (Bohr^3): 65.9
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 757.0972
Zero-point vibrational energy (Hartree): 0.145142
Internal energy at 0 K (Hartree): -363.816218
Internal energy at 298.15 K (Hartree): -363.81009
Enthalpy at 298.15 K (Hartree): -363.809146
Free energy at 298.15 K (Hartree): -363.846525
Heat capacity at 298.15 K (cal/mol K): 24.448
Atomization energy at 0 K (kcal/mol): -1621.915609701
Atomization energy at 298.15 K (kcal/mol): -1633.179396251
Atomization enthalpy at 298.15 K (kcal/mol): -1642.662939768
Atomization free energy at 298.15 K (kcal/mol): -1507.183119159