Molecule SMILES: OC12CC1C(=O)NCC2
Rotational constants A, B, C (GHz): 2.61927, 1.53469, 1.16164
Dipole moment mu (Debye): 5.0099
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1077.2274
Zero-point vibrational energy (Hartree): 0.14943
Internal energy at 0 K (Hartree): -439.116862
Internal energy at 298.15 K (Hartree): -439.108889
Enthalpy at 298.15 K (Hartree): -439.107945
Free energy at 298.15 K (Hartree): -439.149055
Heat capacity at 298.15 K (cal/mol K): 31.523
Atomization energy at 0 K (kcal/mol): -1770.0485217861
Atomization energy at 298.15 K (kcal/mol): -1781.043106975
Atomization enthalpy at 298.15 K (kcal/mol): -1791.119018988
Atomization free energy at 298.15 K (kcal/mol): -1647.1163711411