Molecule SMILES: CC1C2N1C1CC2(O)C1
Rotational constants A, B, C (GHz): 3.0552, 1.44217, 1.21636
Dipole moment mu (Debye): 1.8579
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1101.823
Zero-point vibrational energy (Hartree): 0.171981
Internal energy at 0 K (Hartree): -403.095171
Internal energy at 298.15 K (Hartree): -403.087411
Enthalpy at 298.15 K (Hartree): -403.086467
Free energy at 298.15 K (Hartree): -403.126787
Heat capacity at 298.15 K (cal/mol K): 32.126
Atomization energy at 0 K (kcal/mol): -1892.770456916
Atomization energy at 298.15 K (kcal/mol): -1905.676434519
Atomization enthalpy at 298.15 K (kcal/mol): -1916.938338542
Atomization free energy at 298.15 K (kcal/mol): -1756.361295478