Molecule SMILES: CCC1(CNC=O)CN1
Rotational constants A, B, C (GHz): 2.93358, 0.90955, 0.79273
Dipole moment mu (Debye): 4.3628
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1516.0788
Zero-point vibrational energy (Hartree): 0.182484
Internal energy at 0 K (Hartree): -420.413312
Internal energy at 298.15 K (Hartree): -420.403382
Enthalpy at 298.15 K (Hartree): -420.402438
Free energy at 298.15 K (Hartree): -420.449291
Heat capacity at 298.15 K (cal/mol K): 35.862
Atomization energy at 0 K (kcal/mol): -1943.4600064271
Atomization energy at 298.15 K (kcal/mol): -1955.8922147351
Atomization enthalpy at 298.15 K (kcal/mol): -1967.7471147631
Atomization free energy at 298.15 K (kcal/mol): -1802.7950789511