Molecule SMILES: CC1(O)COC1C(N)=O
Rotational constants A, B, C (GHz): 2.48204, 1.40642, 1.14492
Dipole moment mu (Debye): 2.2575
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1119.6476
Zero-point vibrational energy (Hartree): 0.145862
Internal energy at 0 K (Hartree): -476.239796
Internal energy at 298.15 K (Hartree): -476.230328
Enthalpy at 298.15 K (Hartree): -476.229384
Free energy at 298.15 K (Hartree): -476.274088
Heat capacity at 298.15 K (cal/mol K): 35.031
Atomization energy at 0 K (kcal/mol): -1710.5148604291
Atomization energy at 298.15 K (kcal/mol): -1720.570692154
Atomization enthalpy at 298.15 K (kcal/mol): -1730.646604167
Atomization free energy at 298.15 K (kcal/mol): -1588.6438275031