Molecule SMILES: COC(=O)c1nc[nH]n1
Rotational constants A, B, C (GHz): 4.75918, 1.08918, 0.8913
Dipole moment mu (Debye): 4.0609
Isotropic polarizability alpha (Bohr^3): 65.4
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1230.1038
Zero-point vibrational energy (Hartree): 0.102448
Internal energy at 0 K (Hartree): -470.051926
Internal energy at 298.15 K (Hartree): -470.04398
Enthalpy at 298.15 K (Hartree): -470.043036
Free energy at 298.15 K (Hartree): -470.085525
Heat capacity at 298.15 K (cal/mol K): 27.337
Atomization energy at 0 K (kcal/mol): -1432.434874588
Atomization energy at 298.15 K (kcal/mol): -1439.890936526
Atomization enthalpy at 298.15 K (kcal/mol): -1447.594864519
Atomization free energy at 298.15 K (kcal/mol): -1336.510711303