Molecule SMILES: CC1C2CN=C(C=O)N12
Rotational constants A, B, C (GHz): 2.65983, 1.5229, 1.23625
Dipole moment mu (Debye): 3.5296
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0736
HOMO-LUMO gap (Hartree): 0.1732
Electronic spatial extent r2 (Bohr^2): 1054.3186
Zero-point vibrational energy (Hartree): 0.136204
Internal energy at 0 K (Hartree): -417.998861
Internal energy at 298.15 K (Hartree): -417.990836
Enthalpy at 298.15 K (Hartree): -417.989892
Free energy at 298.15 K (Hartree): -418.031654
Heat capacity at 298.15 K (cal/mol K): 29.738
Atomization energy at 0 K (kcal/mol): -1684.073513696
Atomization energy at 298.15 K (kcal/mol): -1694.1469156731
Atomization enthalpy at 298.15 K (kcal/mol): -1703.629831681
Atomization free energy at 298.15 K (kcal/mol): -1568.1512660901