Molecule SMILES: CCC(=O)N1C2CC1C2
Rotational constants A, B, C (GHz): 3.99615, 1.05199, 0.96849
Dipole moment mu (Debye): 3.4533
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1308.4392
Zero-point vibrational energy (Hartree): 0.170609
Internal energy at 0 K (Hartree): -403.110754
Internal energy at 298.15 K (Hartree): -403.102042
Enthalpy at 298.15 K (Hartree): -403.101098
Free energy at 298.15 K (Hartree): -403.145048
Heat capacity at 298.15 K (cal/mol K): 32.424
Atomization energy at 0 K (kcal/mol): -1902.548929663
Atomization energy at 298.15 K (kcal/mol): -1914.857518698
Atomization enthalpy at 298.15 K (kcal/mol): -1926.119422721
Atomization free energy at 298.15 K (kcal/mol): -1767.820237327