Molecule SMILES: C1C=CC2N=COC12
Rotational constants A, B, C (GHz): 3.98736, 2.38013, 1.75027
Dipole moment mu (Debye): 1.7996
Isotropic polarizability alpha (Bohr^3): 64.8
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 743.443
Zero-point vibrational energy (Hartree): 0.122305
Internal energy at 0 K (Hartree): -362.69047
Internal energy at 298.15 K (Hartree): -362.684619
Enthalpy at 298.15 K (Hartree): -362.683675
Free energy at 298.15 K (Hartree): -362.720553
Heat capacity at 298.15 K (cal/mol K): 22.903
Atomization energy at 0 K (kcal/mol): -1543.350227883
Atomization energy at 298.15 K (kcal/mol): -1553.010728938
Atomization enthalpy at 298.15 K (kcal/mol): -1561.308280445
Atomization free energy at 298.15 K (kcal/mol): -1441.848137097