Molecule SMILES: CCC(=N)NC(=O)N
Rotational constants A, B, C (GHz): 5.39566, 1.07121, 0.9045
Dipole moment mu (Debye): 5.4887
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1259.4282
Zero-point vibrational energy (Hartree): 0.142265
Internal energy at 0 K (Hartree): -397.237683
Internal energy at 298.15 K (Hartree): -397.228588
Enthalpy at 298.15 K (Hartree): -397.227643
Free energy at 298.15 K (Hartree): -397.271882
Heat capacity at 298.15 K (cal/mol K): 32.377
Atomization energy at 0 K (kcal/mol): -1588.837727784
Atomization energy at 298.15 K (kcal/mol): -1598.238440113
Atomization enthalpy at 298.15 K (kcal/mol): -1607.721356121
Atomization free energy at 298.15 K (kcal/mol): -1475.9312884321