Molecule SMILES: OC1CN2C=C(O)N=C12
Rotational constants A, B, C (GHz): 4.65945, 1.13164, 0.94949
Dipole moment mu (Debye): 2.2002
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1170.7196
Zero-point vibrational energy (Hartree): 0.114123
Internal energy at 0 K (Hartree): -453.938962
Internal energy at 298.15 K (Hartree): -453.931411
Enthalpy at 298.15 K (Hartree): -453.930467
Free energy at 298.15 K (Hartree): -453.971097
Heat capacity at 298.15 K (cal/mol K): 28.693
Atomization energy at 0 K (kcal/mol): -1510.1531192561
Atomization energy at 298.15 K (kcal/mol): -1518.746227502
Atomization enthalpy at 298.15 K (kcal/mol): -1527.0431515
Atomization free energy at 298.15 K (kcal/mol): -1406.932908828