Molecule SMILES: COCC1OC(=N)C1C
Rotational constants A, B, C (GHz): 3.22217, 0.91827, 0.78519
Dipole moment mu (Debye): 3.096
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1510.3695
Zero-point vibrational energy (Hartree): 0.169373
Internal energy at 0 K (Hartree): -440.27543
Internal energy at 298.15 K (Hartree): -440.265606
Enthalpy at 298.15 K (Hartree): -440.264661
Free energy at 298.15 K (Hartree): -440.310915
Heat capacity at 298.15 K (cal/mol K): 34.764
Atomization energy at 0 K (kcal/mol): -1869.208748984
Atomization energy at 298.15 K (kcal/mol): -1880.818920502
Atomization enthalpy at 298.15 K (kcal/mol): -1892.080197016
Atomization free energy at 298.15 K (kcal/mol): -1734.9713961951