Molecule SMILES: CNC(=O)NC1CC1
Rotational constants A, B, C (GHz): 6.36471, 1.02916, 0.94117
Dipole moment mu (Debye): 3.4563
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1265.5088
Zero-point vibrational energy (Hartree): 0.153704
Internal energy at 0 K (Hartree): -381.142043
Internal energy at 298.15 K (Hartree): -381.132936
Enthalpy at 298.15 K (Hartree): -381.131991
Free energy at 298.15 K (Hartree): -381.176746
Heat capacity at 298.15 K (cal/mol K): 31.86
Atomization energy at 0 K (kcal/mol): -1677.426938368
Atomization energy at 298.15 K (kcal/mol): -1687.709300842
Atomization enthalpy at 298.15 K (kcal/mol): -1697.785212855
Atomization free energy at 298.15 K (kcal/mol): -1558.459389585