Molecule SMILES: CC1=C2CNC2C(=O)N1
Rotational constants A, B, C (GHz): 2.22461, 1.88646, 1.09496
Dipole moment mu (Debye): 3.5337
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1088.2734
Zero-point vibrational energy (Hartree): 0.137363
Internal energy at 0 K (Hartree): -418.001964
Internal energy at 298.15 K (Hartree): -417.994028
Enthalpy at 298.15 K (Hartree): -417.993084
Free energy at 298.15 K (Hartree): -418.034393
Heat capacity at 298.15 K (cal/mol K): 30.12
Atomization energy at 0 K (kcal/mol): -1686.020674123
Atomization energy at 298.15 K (kcal/mol): -1696.1499244011
Atomization enthalpy at 298.15 K (kcal/mol): -1705.6328404091
Atomization free energy at 298.15 K (kcal/mol): -1569.8700132411