Molecule SMILES: OC12CC1N1CC2(O)C1
Rotational constants A, B, C (GHz): 2.26201, 2.14933, 1.54632
Dipole moment mu (Debye): 2.1228
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 917.927
Zero-point vibrational energy (Hartree): 0.148208
Internal energy at 0 K (Hartree): -439.003543
Internal energy at 298.15 K (Hartree): -438.996001
Enthalpy at 298.15 K (Hartree): -438.995056
Free energy at 298.15 K (Hartree): -439.034847
Heat capacity at 298.15 K (cal/mol K): 31.218
Atomization energy at 0 K (kcal/mol): -1698.939829415
Atomization energy at 298.15 K (kcal/mol): -1710.204870983
Atomization enthalpy at 298.15 K (kcal/mol): -1720.280155487
Atomization free energy at 298.15 K (kcal/mol): -1575.4498232691