Molecule SMILES: CCC1(O)C2C3CC1N23
Rotational constants A, B, C (GHz): 2.99663, 1.49689, 1.26245
Dipole moment mu (Debye): 2.7875
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1074.2418
Zero-point vibrational energy (Hartree): 0.170837
Internal energy at 0 K (Hartree): -403.086056
Internal energy at 298.15 K (Hartree): -403.07771
Enthalpy at 298.15 K (Hartree): -403.076765
Free energy at 298.15 K (Hartree): -403.118754
Heat capacity at 298.15 K (cal/mol K): 32.81
Atomization energy at 0 K (kcal/mol): -1887.0507123811
Atomization energy at 298.15 K (kcal/mol): -1899.5889697101
Atomization enthalpy at 298.15 K (kcal/mol): -1910.850246224
Atomization free energy at 298.15 K (kcal/mol): -1751.3205156811