Molecule SMILES: CN1CC(CCO)C1=O
Rotational constants A, B, C (GHz): 3.60716, 0.83918, 0.7368
Dipole moment mu (Debye): 3.8165
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1570.1307
Zero-point vibrational energy (Hartree): 0.170162
Internal energy at 0 K (Hartree): -440.304084
Internal energy at 298.15 K (Hartree): -440.293992
Enthalpy at 298.15 K (Hartree): -440.293048
Free energy at 298.15 K (Hartree): -440.339919
Heat capacity at 298.15 K (cal/mol K): 35.124
Atomization energy at 0 K (kcal/mol): -1887.18939187
Atomization energy at 298.15 K (kcal/mol): -1898.6313909761
Atomization enthalpy at 298.15 K (kcal/mol): -1909.893294999
Atomization free energy at 298.15 K (kcal/mol): -1753.171667231