Molecule SMILES: CCC1CC2CC(=O)N12
Rotational constants A, B, C (GHz): 2.50532, 1.59203, 1.11478
Dipole moment mu (Debye): 3.4651
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1142.8347
Zero-point vibrational energy (Hartree): 0.171309
Internal energy at 0 K (Hartree): -403.148224
Internal energy at 298.15 K (Hartree): -403.139744
Enthalpy at 298.15 K (Hartree): -403.138799
Free energy at 298.15 K (Hartree): -403.181458
Heat capacity at 298.15 K (cal/mol K): 32.313
Atomization energy at 0 K (kcal/mol): -1926.0616918931
Atomization energy at 298.15 K (kcal/mol): -1938.5158630161
Atomization enthalpy at 298.15 K (kcal/mol): -1949.77713953
Atomization free energy at 298.15 K (kcal/mol): -1790.6678400171