Molecule SMILES: c1coc(n1)C2CCC2
Rotational constants A, B, C (GHz): 4.92272, 1.00193, 0.95823
Dipole moment mu (Debye): 1.1053
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1276.0144
Zero-point vibrational energy (Hartree): 0.150049
Internal energy at 0 K (Hartree): -401.974543
Internal energy at 298.15 K (Hartree): -401.966934
Enthalpy at 298.15 K (Hartree): -401.96599
Free energy at 298.15 K (Hartree): -402.008495
Heat capacity at 298.15 K (cal/mol K): 28.429
Atomization energy at 0 K (kcal/mol): -1817.417921178
Atomization energy at 298.15 K (kcal/mol): -1828.641547152
Atomization enthalpy at 298.15 K (kcal/mol): -1838.717459165
Atomization free energy at 298.15 K (kcal/mol): -1695.845582536