Molecule SMILES: NC(=O)NC1CN2CC12
Rotational constants A, B, C (GHz): 4.43486, 0.89735, 0.83241
Dipole moment mu (Debye): 4.1718
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1391.1132
Zero-point vibrational energy (Hartree): 0.149042
Internal energy at 0 K (Hartree): -435.254286
Internal energy at 298.15 K (Hartree): -435.245717
Enthalpy at 298.15 K (Hartree): -435.244772
Free energy at 298.15 K (Hartree): -435.288596
Heat capacity at 298.15 K (cal/mol K): 32.12
Atomization energy at 0 K (kcal/mol): -1695.408208763
Atomization energy at 298.15 K (kcal/mol): -1706.0281710791
Atomization enthalpy at 298.15 K (kcal/mol): -1716.103455583
Atomization free energy at 298.15 K (kcal/mol): -1573.444304505