Molecule SMILES: NC(=O)C1C2C3NC3C12
Rotational constants A, B, C (GHz): 3.04961, 1.4573, 1.41446
Dipole moment mu (Debye): 4.5688
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 988.6527
Zero-point vibrational energy (Hartree): 0.136633
Internal energy at 0 K (Hartree): -417.941514
Internal energy at 298.15 K (Hartree): -417.933877
Enthalpy at 298.15 K (Hartree): -417.932932
Free energy at 298.15 K (Hartree): -417.973602
Heat capacity at 298.15 K (cal/mol K): 30.395
Atomization energy at 0 K (kcal/mol): -1648.087755073
Atomization energy at 298.15 K (kcal/mol): -1658.404630542
Atomization enthalpy at 298.15 K (kcal/mol): -1667.886919041
Atomization free energy at 298.15 K (kcal/mol): -1531.723113622