Molecule SMILES: COCC1OC1C(N)=O
Rotational constants A, B, C (GHz): 2.19721, 1.3046, 1.00432
Dipole moment mu (Debye): 2.0433
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1226.5983
Zero-point vibrational energy (Hartree): 0.145804
Internal energy at 0 K (Hartree): -476.217762
Internal energy at 298.15 K (Hartree): -476.208009
Enthalpy at 298.15 K (Hartree): -476.207064
Free energy at 298.15 K (Hartree): -476.253131
Heat capacity at 298.15 K (cal/mol K): 34.422
Atomization energy at 0 K (kcal/mol): -1696.6883271231
Atomization energy at 298.15 K (kcal/mol): -1706.565318783
Atomization enthalpy at 298.15 K (kcal/mol): -1716.640603287
Atomization free energy at 298.15 K (kcal/mol): -1575.49312139