Molecule SMILES: NC(=O)N1CCC1=N
Rotational constants A, B, C (GHz): 3.45505, 1.87388, 1.24703
Dipole moment mu (Debye): 1.4876
Isotropic polarizability alpha (Bohr^3): 64.93
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 925.854
Zero-point vibrational energy (Hartree): 0.120231
Internal energy at 0 K (Hartree): -396.018333
Internal energy at 298.15 K (Hartree): -396.010681
Enthalpy at 298.15 K (Hartree): -396.009737
Free energy at 298.15 K (Hartree): -396.050673
Heat capacity at 298.15 K (cal/mol K): 27.88
Atomization energy at 0 K (kcal/mol): -1451.536248548
Atomization energy at 298.15 K (kcal/mol): -1460.065350876
Atomization enthalpy at 298.15 K (kcal/mol): -1468.362902383
Atomization free energy at 298.15 K (kcal/mol): -1350.834231737