Molecule SMILES: CC(=O)C1N2CC1(O)C2
Rotational constants A, B, C (GHz): 2.65855, 1.45286, 1.17308
Dipole moment mu (Debye): 3.6076
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1101.912
Zero-point vibrational energy (Hartree): 0.146002
Internal energy at 0 K (Hartree): -439.020345
Internal energy at 298.15 K (Hartree): -439.011622
Enthalpy at 298.15 K (Hartree): -439.010677
Free energy at 298.15 K (Hartree): -439.054049
Heat capacity at 298.15 K (cal/mol K): 32.517
Atomization energy at 0 K (kcal/mol): -1709.4832356331
Atomization energy at 298.15 K (kcal/mol): -1720.007189072
Atomization enthalpy at 298.15 K (kcal/mol): -1730.082473576
Atomization free energy at 298.15 K (kcal/mol): -1587.499251087