Molecule SMILES: c1cnn2c1NCC2=O
Rotational constants A, B, C (GHz): 3.2102, 1.83029, 1.17639
Dipole moment mu (Debye): 5.2922
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 958.2033
Zero-point vibrational energy (Hartree): 0.104638
Internal energy at 0 K (Hartree): -432.909996
Internal energy at 298.15 K (Hartree): -432.903481
Enthalpy at 298.15 K (Hartree): -432.902537
Free energy at 298.15 K (Hartree): -432.940962
Heat capacity at 298.15 K (cal/mol K): 25.245
Atomization energy at 0 K (kcal/mol): -1480.048374981
Atomization energy at 298.15 K (kcal/mol): -1488.4030298071
Atomization enthalpy at 298.15 K (kcal/mol): -1496.1069578
Atomization free energy at 298.15 K (kcal/mol): -1382.7280041711