Molecule SMILES: c1cn(cc1O)C2CC2
Rotational constants A, B, C (GHz): 4.66983, 1.00332, 0.86421
Dipole moment mu (Debye): 1.7441
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.184
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1326.8761
Zero-point vibrational energy (Hartree): 0.148464
Internal energy at 0 K (Hartree): -401.957811
Internal energy at 298.15 K (Hartree): -401.949532
Enthalpy at 298.15 K (Hartree): -401.948587
Free energy at 298.15 K (Hartree): -401.991004
Heat capacity at 298.15 K (cal/mol K): 31.763
Atomization energy at 0 K (kcal/mol): -1806.91844059
Atomization energy at 298.15 K (kcal/mol): -1817.721635534
Atomization enthalpy at 298.15 K (kcal/mol): -1827.796920038
Atomization free energy at 298.15 K (kcal/mol): -1684.869822617