Molecule SMILES: c1nc(nn1CC=O)N
Rotational constants A, B, C (GHz): 4.51297, 0.91597, 0.80089
Dipole moment mu (Debye): 2.0265
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1360.1734
Zero-point vibrational energy (Hartree): 0.113423
Internal energy at 0 K (Hartree): -450.155617
Internal energy at 298.15 K (Hartree): -450.147247
Enthalpy at 298.15 K (Hartree): -450.146303
Free energy at 298.15 K (Hartree): -450.190173
Heat capacity at 298.15 K (cal/mol K): 29.476
Atomization energy at 0 K (kcal/mol): -1485.230971812
Atomization energy at 298.15 K (kcal/mol): -1493.309522678
Atomization enthalpy at 298.15 K (kcal/mol): -1501.606446676
Atomization free energy at 298.15 K (kcal/mol): -1383.169770507