Molecule SMILES: CCC1C2COC(=O)N12
Rotational constants A, B, C (GHz): 2.37568, 1.65759, 1.27615
Dipole moment mu (Debye): 4.8553
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1055.8274
Zero-point vibrational energy (Hartree): 0.148634
Internal energy at 0 K (Hartree): -439.107178
Internal energy at 298.15 K (Hartree): -439.099086
Enthalpy at 298.15 K (Hartree): -439.098141
Free energy at 298.15 K (Hartree): -439.140107
Heat capacity at 298.15 K (cal/mol K): 30.168
Atomization energy at 0 K (kcal/mol): -1763.9717246301
Atomization energy at 298.15 K (kcal/mol): -1774.891636248
Atomization enthalpy at 298.15 K (kcal/mol): -1784.966920752
Atomization free energy at 298.15 K (kcal/mol): -1641.501420609