Molecule SMILES: CC12NC1(C=O)C1NC21
Rotational constants A, B, C (GHz): 2.37581, 1.67902, 1.3176
Dipole moment mu (Debye): 4.1569
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1020.3243
Zero-point vibrational energy (Hartree): 0.135528
Internal energy at 0 K (Hartree): -417.940762
Internal energy at 298.15 K (Hartree): -417.932718
Enthalpy at 298.15 K (Hartree): -417.931774
Free energy at 298.15 K (Hartree): -417.973288
Heat capacity at 298.15 K (cal/mol K): 30.526
Atomization energy at 0 K (kcal/mol): -1647.615868305
Atomization energy at 298.15 K (kcal/mol): -1657.6773476111
Atomization enthalpy at 298.15 K (kcal/mol): -1667.160263619
Atomization free energy at 298.15 K (kcal/mol): -1531.526075796