Molecule SMILES: CC12C3CN=C(C1O)N23
Rotational constants A, B, C (GHz): 2.41795, 2.11402, 1.38908
Dipole moment mu (Debye): 2.4498
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 948.0023
Zero-point vibrational energy (Hartree): 0.136382
Internal energy at 0 K (Hartree): -417.915106
Internal energy at 298.15 K (Hartree): -417.907724
Enthalpy at 298.15 K (Hartree): -417.90678
Free energy at 298.15 K (Hartree): -417.946564
Heat capacity at 298.15 K (cal/mol K): 29.292
Atomization energy at 0 K (kcal/mol): -1631.516497401
Atomization energy at 298.15 K (kcal/mol): -1641.993387665
Atomization enthalpy at 298.15 K (kcal/mol): -1651.4763036731
Atomization free energy at 298.15 K (kcal/mol): -1514.7565252801