Molecule SMILES: C1CCNC(=O)NC1
Rotational constants A, B, C (GHz): 3.37086, 1.88565, 1.36488
Dipole moment mu (Debye): 3.902
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 924.0904
Zero-point vibrational energy (Hartree): 0.157966
Internal energy at 0 K (Hartree): -381.170326
Internal energy at 298.15 K (Hartree): -381.16287
Enthalpy at 298.15 K (Hartree): -381.161926
Free energy at 298.15 K (Hartree): -381.202008
Heat capacity at 298.15 K (cal/mol K): 28.546
Atomization energy at 0 K (kcal/mol): -1695.174775415
Atomization energy at 298.15 K (kcal/mol): -1706.493155248
Atomization enthalpy at 298.15 K (kcal/mol): -1716.56969477
Atomization free energy at 298.15 K (kcal/mol): -1574.311521943