Molecule SMILES: CCN1CC11COC1=O
Rotational constants A, B, C (GHz): 3.56743, 1.01246, 0.91535
Dipole moment mu (Debye): 4.9477
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1327.2119
Zero-point vibrational energy (Hartree): 0.146756
Internal energy at 0 K (Hartree): -439.075578
Internal energy at 298.15 K (Hartree): -439.066902
Enthalpy at 298.15 K (Hartree): -439.065958
Free energy at 298.15 K (Hartree): -439.109323
Heat capacity at 298.15 K (cal/mol K): 31.665
Atomization energy at 0 K (kcal/mol): -1744.1424402301
Atomization energy at 298.15 K (kcal/mol): -1754.6958865921
Atomization enthalpy at 298.15 K (kcal/mol): -1764.771798605
Atomization free energy at 298.15 K (kcal/mol): -1622.1841835531