Molecule SMILES: CC12CCC1CC(=O)N2
Rotational constants A, B, C (GHz): 2.63592, 1.48049, 1.24233
Dipole moment mu (Debye): 3.8744
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1099.6761
Zero-point vibrational energy (Hartree): 0.172307
Internal energy at 0 K (Hartree): -403.199712
Internal energy at 298.15 K (Hartree): -403.191467
Enthalpy at 298.15 K (Hartree): -403.190522
Free energy at 298.15 K (Hartree): -403.232511
Heat capacity at 298.15 K (cal/mol K): 32.456
Atomization energy at 0 K (kcal/mol): -1958.3708752851
Atomization energy at 298.15 K (kcal/mol): -1970.9725110231
Atomization enthalpy at 298.15 K (kcal/mol): -1982.233787537
Atomization free energy at 298.15 K (kcal/mol): -1822.7040569941