Molecule SMILES: CCC(=O)C12CCC1N2
Rotational constants A, B, C (GHz): 3.64673, 1.07336, 0.91667
Dipole moment mu (Debye): 2.5494
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1340.1392
Zero-point vibrational energy (Hartree): 0.170368
Internal energy at 0 K (Hartree): -403.135179
Internal energy at 298.15 K (Hartree): -403.126091
Enthalpy at 298.15 K (Hartree): -403.125147
Free energy at 298.15 K (Hartree): -403.169679
Heat capacity at 298.15 K (cal/mol K): 33.553
Atomization energy at 0 K (kcal/mol): -1917.8758369881
Atomization energy at 298.15 K (kcal/mol): -1929.948482639
Atomization enthalpy at 298.15 K (kcal/mol): -1941.210386662
Atomization free energy at 298.15 K (kcal/mol): -1783.276411506