Molecule SMILES: Cc1[nH]c(=O)nc(n1)O
Rotational constants A, B, C (GHz): 2.04248, 1.93411, 0.9996
Dipole moment mu (Debye): 3.9216
Isotropic polarizability alpha (Bohr^3): 66.67
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1103.2804
Zero-point vibrational energy (Hartree): 0.102769
Internal energy at 0 K (Hartree): -470.104397
Internal energy at 298.15 K (Hartree): -470.096721
Enthalpy at 298.15 K (Hartree): -470.095777
Free energy at 298.15 K (Hartree): -470.137222
Heat capacity at 298.15 K (cal/mol K): 27.956
Atomization energy at 0 K (kcal/mol): -1465.360899327
Atomization energy at 298.15 K (kcal/mol): -1472.986388695
Atomization enthalpy at 298.15 K (kcal/mol): -1480.690316688
Atomization free energy at 298.15 K (kcal/mol): -1368.951044076