Molecule SMILES: CC1C2N1C(=O)OC2=N
Rotational constants A, B, C (GHz): 2.27023, 1.78394, 1.07656
Dipole moment mu (Debye): 2.9892
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2844
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1082.2623
Zero-point vibrational energy (Hartree): 0.113087
Internal energy at 0 K (Hartree): -453.977134
Internal energy at 298.15 K (Hartree): -453.969592
Enthalpy at 298.15 K (Hartree): -453.968648
Free energy at 298.15 K (Hartree): -454.009283
Heat capacity at 298.15 K (cal/mol K): 28.262
Atomization energy at 0 K (kcal/mol): -1534.106392804
Atomization energy at 298.15 K (kcal/mol): -1542.705148631
Atomization enthalpy at 298.15 K (kcal/mol): -1551.002072629
Atomization free energy at 298.15 K (kcal/mol): -1430.894967502