Molecule SMILES: CN1CC11COCC1=O
Rotational constants A, B, C (GHz): 2.52041, 1.55229, 1.14452
Dipole moment mu (Debye): 2.9404
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1105.5016
Zero-point vibrational energy (Hartree): 0.146909
Internal energy at 0 K (Hartree): -439.064751
Internal energy at 298.15 K (Hartree): -439.05637
Enthalpy at 298.15 K (Hartree): -439.055426
Free energy at 298.15 K (Hartree): -439.0979
Heat capacity at 298.15 K (cal/mol K): 31.25
Atomization energy at 0 K (kcal/mol): -1737.348400287
Atomization energy at 298.15 K (kcal/mol): -1748.0869618041
Atomization enthalpy at 298.15 K (kcal/mol): -1758.162873817
Atomization free energy at 298.15 K (kcal/mol): -1615.016148246