Molecule SMILES: NC(=O)C12CNC1CN2
Rotational constants A, B, C (GHz): 2.72189, 1.57018, 1.18339
Dipole moment mu (Debye): 2.4049
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1061.2352
Zero-point vibrational energy (Hartree): 0.149848
Internal energy at 0 K (Hartree): -435.247599
Internal energy at 298.15 K (Hartree): -435.239373
Enthalpy at 298.15 K (Hartree): -435.238429
Free energy at 298.15 K (Hartree): -435.280667
Heat capacity at 298.15 K (cal/mol K): 31.468
Atomization energy at 0 K (kcal/mol): -1691.21205608
Atomization energy at 298.15 K (kcal/mol): -1702.047253983
Atomization enthalpy at 298.15 K (kcal/mol): -1712.123165996
Atomization free energy at 298.15 K (kcal/mol): -1568.468785644