Molecule SMILES: N=COCC1CC2OC12
Rotational constants A, B, C (GHz): 5.1313, 0.76645, 0.74311
Dipole moment mu (Debye): 2.366
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1531.5714
Zero-point vibrational energy (Hartree): 0.146818
Internal energy at 0 K (Hartree): -439.034152
Internal energy at 298.15 K (Hartree): -439.025455
Enthalpy at 298.15 K (Hartree): -439.024511
Free energy at 298.15 K (Hartree): -439.06949
Heat capacity at 298.15 K (cal/mol K): 30.891
Atomization energy at 0 K (kcal/mol): -1718.1472523961
Atomization energy at 298.15 K (kcal/mol): -1728.687521069
Atomization enthalpy at 298.15 K (kcal/mol): -1738.763433082
Atomization free energy at 298.15 K (kcal/mol): -1597.188617556