Molecule SMILES: c1c(cn[nH]1)COC=O
Rotational constants A, B, C (GHz): 4.24714, 0.87472, 0.8163
Dipole moment mu (Debye): 2.5035
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1364.4784
Zero-point vibrational energy (Hartree): 0.114062
Internal energy at 0 K (Hartree): -453.979184
Internal energy at 298.15 K (Hartree): -453.971114
Enthalpy at 298.15 K (Hartree): -453.97017
Free energy at 298.15 K (Hartree): -454.014472
Heat capacity at 298.15 K (cal/mol K): 27.903
Atomization energy at 0 K (kcal/mol): -1535.3927862541
Atomization energy at 298.15 K (kcal/mol): -1543.6602173291
Atomization enthalpy at 298.15 K (kcal/mol): -1551.957141327
Atomization free energy at 298.15 K (kcal/mol): -1434.1511117031