Molecule SMILES: CCN1C2CC2OC1=O
Rotational constants A, B, C (GHz): 2.40009, 1.69232, 1.14229
Dipole moment mu (Debye): 4.7296
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1095.281
Zero-point vibrational energy (Hartree): 0.148278
Internal energy at 0 K (Hartree): -439.118784
Internal energy at 298.15 K (Hartree): -439.110569
Enthalpy at 298.15 K (Hartree): -439.109625
Free energy at 298.15 K (Hartree): -439.152281
Heat capacity at 298.15 K (cal/mol K): 30.627
Atomization energy at 0 K (kcal/mol): -1771.254594084
Atomization energy at 298.15 K (kcal/mol): -1782.0973220951
Atomization enthalpy at 298.15 K (kcal/mol): -1792.173234108
Atomization free energy at 298.15 K (kcal/mol): -1649.1407151751