Molecule SMILES: COCC(O)C1NC1C
Rotational constants A, B, C (GHz): 3.57145, 0.77204, 0.70883
Dipole moment mu (Debye): 1.7846
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1695.6937
Zero-point vibrational energy (Hartree): 0.192469
Internal energy at 0 K (Hartree): -441.44576
Internal energy at 298.15 K (Hartree): -441.43511
Enthalpy at 298.15 K (Hartree): -441.434166
Free energy at 298.15 K (Hartree): -441.482431
Heat capacity at 298.15 K (cal/mol K): 37.902
Atomization energy at 0 K (kcal/mol): -1975.7497370401
Atomization energy at 298.15 K (kcal/mol): -1988.6186916121
Atomization enthalpy at 298.15 K (kcal/mol): -2001.066587645
Atomization free energy at 298.15 K (kcal/mol): -1828.8856481531