Molecule SMILES: CC1(CCNC(=O)N1)C
Rotational constants A, B, C (GHz): 2.4676, 1.41508, 1.13381
Dipole moment mu (Debye): 4.265
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1176.9928
Zero-point vibrational energy (Hartree): 0.184097
Internal energy at 0 K (Hartree): -420.474399
Internal energy at 298.15 K (Hartree): -420.465218
Enthalpy at 298.15 K (Hartree): -420.464274
Free energy at 298.15 K (Hartree): -420.508073
Heat capacity at 298.15 K (cal/mol K): 35.563
Atomization energy at 0 K (kcal/mol): -1981.7926487101
Atomization energy at 298.15 K (kcal/mol): -1994.6948612591
Atomization enthalpy at 298.15 K (kcal/mol): -2006.549761287
Atomization free energy at 298.15 K (kcal/mol): -1839.6813129891