Molecule SMILES: CCC1(CC(N)=O)CN1
Rotational constants A, B, C (GHz): 2.09845, 1.36657, 0.98198
Dipole moment mu (Debye): 3.5877
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1281.7917
Zero-point vibrational energy (Hartree): 0.182664
Internal energy at 0 K (Hartree): -420.426593
Internal energy at 298.15 K (Hartree): -420.416695
Enthalpy at 298.15 K (Hartree): -420.415751
Free energy at 298.15 K (Hartree): -420.462324
Heat capacity at 298.15 K (cal/mol K): 36.643
Atomization energy at 0 K (kcal/mol): -1951.7939534561
Atomization energy at 298.15 K (kcal/mol): -1964.2462420521
Atomization enthalpy at 298.15 K (kcal/mol): -1976.1011420801
Atomization free energy at 298.15 K (kcal/mol): -1810.9734037481