Molecule SMILES: CCC1CC11CC(=O)N1
Rotational constants A, B, C (GHz): 4.66903, 0.821, 0.77658
Dipole moment mu (Debye): 3.8758
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1525.1033
Zero-point vibrational energy (Hartree): 0.169803
Internal energy at 0 K (Hartree): -403.160653
Internal energy at 298.15 K (Hartree): -403.151349
Enthalpy at 298.15 K (Hartree): -403.150405
Free energy at 298.15 K (Hartree): -403.19519
Heat capacity at 298.15 K (cal/mol K): 34.687
Atomization energy at 0 K (kcal/mol): -1933.8610012541
Atomization energy at 298.15 K (kcal/mol): -1945.7981049611
Atomization enthalpy at 298.15 K (kcal/mol): -1957.060008984
Atomization free energy at 298.15 K (kcal/mol): -1799.2847936051