Molecule SMILES: CCC12C3C(O)C1CN23
Rotational constants A, B, C (GHz): 2.78554, 1.37935, 1.17704
Dipole moment mu (Debye): 1.6059
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1144.4143
Zero-point vibrational energy (Hartree): 0.171063
Internal energy at 0 K (Hartree): -403.080874
Internal energy at 298.15 K (Hartree): -403.072419
Enthalpy at 298.15 K (Hartree): -403.071474
Free energy at 298.15 K (Hartree): -403.113928
Heat capacity at 298.15 K (cal/mol K): 32.745
Atomization energy at 0 K (kcal/mol): -1883.7989607431
Atomization energy at 298.15 K (kcal/mol): -1896.2688195911
Atomization enthalpy at 298.15 K (kcal/mol): -1907.530096105
Atomization free energy at 298.15 K (kcal/mol): -1748.292157247