Molecule SMILES: OC12CCC1NC(=O)C2
Rotational constants A, B, C (GHz): 2.8074, 1.4484, 1.21499
Dipole moment mu (Debye): 3.4097
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1066.503
Zero-point vibrational energy (Hartree): 0.148574
Internal energy at 0 K (Hartree): -439.12255
Internal energy at 298.15 K (Hartree): -439.114501
Enthalpy at 298.15 K (Hartree): -439.113557
Free energy at 298.15 K (Hartree): -439.155502
Heat capacity at 298.15 K (cal/mol K): 31.337
Atomization energy at 0 K (kcal/mol): -1773.617792978
Atomization energy at 298.15 K (kcal/mol): -1784.564687483
Atomization enthalpy at 298.15 K (kcal/mol): -1794.640599496
Atomization free energy at 298.15 K (kcal/mol): -1651.161921664