Molecule SMILES: CC(=O)n1c(ncn1)O
Rotational constants A, B, C (GHz): 2.87083, 1.71461, 1.08058
Dipole moment mu (Debye): 2.9264
Isotropic polarizability alpha (Bohr^3): 64.92
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1030.2017
Zero-point vibrational energy (Hartree): 0.101884
Internal energy at 0 K (Hartree): -470.069101
Internal energy at 298.15 K (Hartree): -470.061527
Enthalpy at 298.15 K (Hartree): -470.060582
Free energy at 298.15 K (Hartree): -470.101604
Heat capacity at 298.15 K (cal/mol K): 27.378
Atomization energy at 0 K (kcal/mol): -1443.212341663
Atomization energy at 298.15 K (kcal/mol): -1450.901836949
Atomization enthalpy at 298.15 K (kcal/mol): -1458.605137433
Atomization free energy at 298.15 K (kcal/mol): -1346.600428514