Molecule SMILES: CC1(N)COC1=O
Rotational constants A, B, C (GHz): 3.56803, 2.63832, 2.25229
Dipole moment mu (Debye): 4.1989
Isotropic polarizability alpha (Bohr^3): 53.12
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 662.6069
Zero-point vibrational energy (Hartree): 0.113257
Internal energy at 0 K (Hartree): -361.731914
Internal energy at 298.15 K (Hartree): -361.724741
Enthalpy at 298.15 K (Hartree): -361.723797
Free energy at 298.15 K (Hartree): -361.762913
Heat capacity at 298.15 K (cal/mol K): 25.64
Atomization energy at 0 K (kcal/mol): -1336.528909064
Atomization energy at 298.15 K (kcal/mol): -1344.470035459
Atomization enthalpy at 298.15 K (kcal/mol): -1352.17521847
Atomization free energy at 298.15 K (kcal/mol): -1244.472711255