Molecule SMILES: CCCC1C2CC(=O)N12
Rotational constants A, B, C (GHz): 2.82286, 1.10291, 0.93799
Dipole moment mu (Debye): 3.7148
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1342.0561
Zero-point vibrational energy (Hartree): 0.170292
Internal energy at 0 K (Hartree): -403.136648
Internal energy at 298.15 K (Hartree): -403.127658
Enthalpy at 298.15 K (Hartree): -403.126714
Free energy at 298.15 K (Hartree): -403.171151
Heat capacity at 298.15 K (cal/mol K): 33.305
Atomization energy at 0 K (kcal/mol): -1918.7976477091
Atomization energy at 298.15 K (kcal/mol): -1930.9317892421
Atomization enthalpy at 298.15 K (kcal/mol): -1942.193693265
Atomization free energy at 298.15 K (kcal/mol): -1784.2001047541