Molecule SMILES: c1n[nH]c(=O)n1CCO
Rotational constants A, B, C (GHz): 2.95737, 1.28305, 0.95465
Dipole moment mu (Debye): 3.1541
Isotropic polarizability alpha (Bohr^3): 66.19
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1184.7381
Zero-point vibrational energy (Hartree): 0.125827
Internal energy at 0 K (Hartree): -471.238571
Internal energy at 298.15 K (Hartree): -471.230087
Enthalpy at 298.15 K (Hartree): -471.229142
Free energy at 298.15 K (Hartree): -471.272564
Heat capacity at 298.15 K (cal/mol K): 30.289
Atomization energy at 0 K (kcal/mol): -1549.213671979
Atomization energy at 298.15 K (kcal/mol): -1558.109239563
Atomization enthalpy at 298.15 K (kcal/mol): -1566.998532057
Atomization free energy at 298.15 K (kcal/mol): -1440.165785468