Molecule SMILES: CN1C(=O)C2N3CC12C3
Rotational constants A, B, C (GHz): 3.13703, 1.54742, 1.25671
Dipole moment mu (Debye): 3.7321
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1020.3345
Zero-point vibrational energy (Hartree): 0.135848
Internal energy at 0 K (Hartree): -417.863659
Internal energy at 298.15 K (Hartree): -417.856038
Enthalpy at 298.15 K (Hartree): -417.855093
Free energy at 298.15 K (Hartree): -417.895731
Heat capacity at 298.15 K (cal/mol K): 29.253
Atomization energy at 0 K (kcal/mol): -1599.233041878
Atomization energy at 298.15 K (kcal/mol): -1609.559957491
Atomization enthalpy at 298.15 K (kcal/mol): -1619.04224599
Atomization free energy at 298.15 K (kcal/mol): -1482.858360283