Molecule SMILES: C(CO)c1c(nno1)O
Rotational constants A, B, C (GHz): 3.30328, 0.9898, 0.7993
Dipole moment mu (Debye): 2.4672
Isotropic polarizability alpha (Bohr^3): 65
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1356.6955
Zero-point vibrational energy (Hartree): 0.111254
Internal energy at 0 K (Hartree): -491.051344
Internal energy at 298.15 K (Hartree): -491.042591
Enthalpy at 298.15 K (Hartree): -491.041647
Free energy at 298.15 K (Hartree): -491.085949
Heat capacity at 298.15 K (cal/mol K): 30.614
Atomization energy at 0 K (kcal/mol): -1443.997982931
Atomization energy at 298.15 K (kcal/mol): -1451.83619785
Atomization enthalpy at 298.15 K (kcal/mol): -1460.133121848
Atomization free energy at 298.15 K (kcal/mol): -1342.0716960611