Molecule SMILES: CC(C)N=c1occo1
Rotational constants A, B, C (GHz): 4.1734, 0.91492, 0.89566
Dipole moment mu (Debye): 3.0255
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1390.8902
Zero-point vibrational energy (Hartree): 0.146363
Internal energy at 0 K (Hartree): -439.101903
Internal energy at 298.15 K (Hartree): -439.092989
Enthalpy at 298.15 K (Hartree): -439.092045
Free energy at 298.15 K (Hartree): -439.137203
Heat capacity at 298.15 K (cal/mol K): 32.449
Atomization energy at 0 K (kcal/mol): -1760.661614655
Atomization energy at 298.15 K (kcal/mol): -1771.065713875
Atomization enthalpy at 298.15 K (kcal/mol): -1781.141625888
Atomization free energy at 298.15 K (kcal/mol): -1639.679134473