Molecule SMILES: CC12NC(C1O)C21CN1
Rotational constants A, B, C (GHz): 2.80628, 1.44065, 1.26651
Dipole moment mu (Debye): 2.2399
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1073.9877
Zero-point vibrational energy (Hartree): 0.159714
Internal energy at 0 K (Hartree): -419.106375
Internal energy at 298.15 K (Hartree): -419.098153
Enthalpy at 298.15 K (Hartree): -419.097208
Free energy at 298.15 K (Hartree): -419.138697
Heat capacity at 298.15 K (cal/mol K): 32.516
Atomization energy at 0 K (kcal/mol): -1751.1968964081
Atomization energy at 298.15 K (kcal/mol): -1762.9237846001
Atomization enthalpy at 298.15 K (kcal/mol): -1773.592065109
Atomization free energy at 298.15 K (kcal/mol): -1621.608130291