Molecule SMILES: CC12CCC(C1)C(=O)N2
Rotational constants A, B, C (GHz): 2.69851, 1.63382, 1.349
Dipole moment mu (Debye): 3.9608
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1034.2947
Zero-point vibrational energy (Hartree): 0.173821
Internal energy at 0 K (Hartree): -403.212887
Internal energy at 298.15 K (Hartree): -403.205233
Enthalpy at 298.15 K (Hartree): -403.204289
Free energy at 298.15 K (Hartree): -403.244466
Heat capacity at 298.15 K (cal/mol K): 31.446
Atomization energy at 0 K (kcal/mol): -1966.6383063601
Atomization energy at 298.15 K (kcal/mol): -1979.6107999171
Atomization enthalpy at 298.15 K (kcal/mol): -1990.87270394
Atomization free energy at 298.15 K (kcal/mol): -1830.2059270891