Molecule SMILES: CCC1CC(=O)C2NC12
Rotational constants A, B, C (GHz): 2.94793, 1.20427, 0.93907
Dipole moment mu (Debye): 3.4409
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1285.6234
Zero-point vibrational energy (Hartree): 0.171771
Internal energy at 0 K (Hartree): -403.159606
Internal energy at 298.15 K (Hartree): -403.151088
Enthalpy at 298.15 K (Hartree): -403.150143
Free energy at 298.15 K (Hartree): -403.19295
Heat capacity at 298.15 K (cal/mol K): 32.613
Atomization energy at 0 K (kcal/mol): -1933.2039993311
Atomization energy at 298.15 K (kcal/mol): -1945.6343251121
Atomization enthalpy at 298.15 K (kcal/mol): -1956.895601626
Atomization free energy at 298.15 K (kcal/mol): -1797.8791734451