Molecule SMILES: CC1C(O)C(=N)N1C=N
Rotational constants A, B, C (GHz): 2.50956, 1.43268, 0.99982
Dipole moment mu (Debye): 3.5267
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1189.6258
Zero-point vibrational energy (Hartree): 0.147261
Internal energy at 0 K (Hartree): -435.264543
Internal energy at 298.15 K (Hartree): -435.255098
Enthalpy at 298.15 K (Hartree): -435.254153
Free energy at 298.15 K (Hartree): -435.299049
Heat capacity at 298.15 K (cal/mol K): 33.778
Atomization energy at 0 K (kcal/mol): -1701.844568576
Atomization energy at 298.15 K (kcal/mol): -1711.914833008
Atomization enthalpy at 298.15 K (kcal/mol): -1721.990117512
Atomization free energy at 298.15 K (kcal/mol): -1580.0036560821