Molecule SMILES: CC12CC1CCC(=O)N2
Rotational constants A, B, C (GHz): 2.58768, 1.49725, 1.15072
Dipole moment mu (Debye): 3.8212
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1131.9294
Zero-point vibrational energy (Hartree): 0.172687
Internal energy at 0 K (Hartree): -403.192877
Internal energy at 298.15 K (Hartree): -403.184594
Enthalpy at 298.15 K (Hartree): -403.183649
Free energy at 298.15 K (Hartree): -403.225531
Heat capacity at 298.15 K (cal/mol K): 32.764
Atomization energy at 0 K (kcal/mol): -1954.0818512701
Atomization energy at 298.15 K (kcal/mol): -1966.6596416661
Atomization enthalpy at 298.15 K (kcal/mol): -1977.92091818
Atomization free energy at 298.15 K (kcal/mol): -1818.3240441741